Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5948. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\TSLAB\exercise\3\DA EXO PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.09479 -2.16283 -0.27263 C -4.38094 -0.7797 -0.0764 C -5.03805 0.42557 0.07261 C -6.56194 0.49403 0.24539 H -2.31264 -1.71644 -0.12539 H -4.50513 -2.92341 0.19503 C -2.8385 -0.78596 -0.07465 C -4.2379 1.74183 0.08516 H -6.95888 1.3644 -0.23398 C -2.88624 1.71885 0.04112 C -2.14284 0.37499 -0.01844 H -4.75333 2.67812 0.13595 H -2.33468 2.63568 0.05152 H -1.073 0.35657 -0.01929 O -6.41905 -2.19337 0.27916 S -7.25442 -0.961 -0.44173 O -8.69496 -1.0312 -0.1595 H -5.17065 -2.354 -1.32268 H -6.792 0.5298 1.28975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5688 estimate D2E/DX2 ! ! R2 R(1,6) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.4349 estimate D2E/DX2 ! ! R4 R(1,18) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3808 estimate D2E/DX2 ! ! R6 R(2,7) 1.5424 estimate D2E/DX2 ! ! R7 R(3,4) 1.5352 estimate D2E/DX2 ! ! R8 R(3,8) 1.5404 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,16) 1.7518 estimate D2E/DX2 ! ! R11 R(4,19) 1.07 estimate D2E/DX2 ! ! R12 R(5,7) 1.07 estimate D2E/DX2 ! ! R13 R(7,11) 1.3546 estimate D2E/DX2 ! ! R14 R(8,10) 1.3526 estimate D2E/DX2 ! ! R15 R(8,12) 1.07 estimate D2E/DX2 ! ! R16 R(10,11) 1.5369 estimate D2E/DX2 ! ! R17 R(10,13) 1.07 estimate D2E/DX2 ! ! R18 R(11,14) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.6542 estimate D2E/DX2 ! ! R20 R(16,17) 1.4696 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.7395 estimate D2E/DX2 ! ! A2 A(2,1,15) 112.9921 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.212 estimate D2E/DX2 ! ! A4 A(6,1,15) 108.9883 estimate D2E/DX2 ! ! A5 A(6,1,18) 109.9366 estimate D2E/DX2 ! ! A6 A(15,1,18) 107.9471 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.5072 estimate D2E/DX2 ! ! A8 A(1,2,7) 116.8462 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.6394 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.5644 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.9687 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.4628 estimate D2E/DX2 ! ! A13 A(3,4,9) 110.7386 estimate D2E/DX2 ! ! A14 A(3,4,16) 108.132 estimate D2E/DX2 ! ! A15 A(3,4,19) 108.9509 estimate D2E/DX2 ! ! A16 A(9,4,16) 110.687 estimate D2E/DX2 ! ! A17 A(9,4,19) 109.2881 estimate D2E/DX2 ! ! A18 A(16,4,19) 109.0027 estimate D2E/DX2 ! ! A19 A(2,7,5) 119.6652 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.6723 estimate D2E/DX2 ! ! A21 A(5,7,11) 119.661 estimate D2E/DX2 ! ! A22 A(3,8,10) 120.2848 estimate D2E/DX2 ! ! A23 A(3,8,12) 119.859 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.8548 estimate D2E/DX2 ! ! A25 A(8,10,11) 119.9657 estimate D2E/DX2 ! ! A26 A(8,10,13) 120.0165 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.0174 estimate D2E/DX2 ! ! A28 A(7,11,10) 120.1717 estimate D2E/DX2 ! ! A29 A(7,11,14) 119.9135 estimate D2E/DX2 ! ! A30 A(10,11,14) 119.9144 estimate D2E/DX2 ! ! A31 A(1,15,16) 106.4163 estimate D2E/DX2 ! ! A32 A(4,16,15) 104.3731 estimate D2E/DX2 ! ! A33 A(4,16,17) 110.5994 estimate D2E/DX2 ! ! A34 A(15,16,17) 112.0702 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -146.8745 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 34.113 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -25.7308 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 155.2568 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 93.7405 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -85.272 estimate D2E/DX2 ! ! D7 D(2,1,15,16) 56.8465 estimate D2E/DX2 ! ! D8 D(6,1,15,16) 177.8492 estimate D2E/DX2 ! ! D9 D(18,1,15,16) -62.7774 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 8.271 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -172.4769 estimate D2E/DX2 ! ! D12 D(7,2,3,4) -172.7329 estimate D2E/DX2 ! ! D13 D(7,2,3,8) 6.5191 estimate D2E/DX2 ! ! D14 D(1,2,7,5) -4.8608 estimate D2E/DX2 ! ! D15 D(1,2,7,11) 174.7011 estimate D2E/DX2 ! ! D16 D(3,2,7,5) 176.0665 estimate D2E/DX2 ! ! D17 D(3,2,7,11) -4.3717 estimate D2E/DX2 ! ! D18 D(2,3,4,9) -145.014 estimate D2E/DX2 ! ! D19 D(2,3,4,16) -23.5833 estimate D2E/DX2 ! ! D20 D(2,3,4,19) 94.7569 estimate D2E/DX2 ! ! D21 D(8,3,4,9) 35.723 estimate D2E/DX2 ! ! D22 D(8,3,4,16) 157.1538 estimate D2E/DX2 ! ! D23 D(8,3,4,19) -84.506 estimate D2E/DX2 ! ! D24 D(2,3,8,10) -4.4517 estimate D2E/DX2 ! ! D25 D(2,3,8,12) 175.9843 estimate D2E/DX2 ! ! D26 D(4,3,8,10) 174.8234 estimate D2E/DX2 ! ! D27 D(4,3,8,12) -4.7406 estimate D2E/DX2 ! ! D28 D(3,4,16,15) 52.3188 estimate D2E/DX2 ! ! D29 D(3,4,16,17) 173.0289 estimate D2E/DX2 ! ! D30 D(9,4,16,15) 173.7814 estimate D2E/DX2 ! ! D31 D(9,4,16,17) -65.5085 estimate D2E/DX2 ! ! D32 D(19,4,16,15) -65.9884 estimate D2E/DX2 ! ! D33 D(19,4,16,17) 54.7217 estimate D2E/DX2 ! ! D34 D(2,7,11,10) -0.1492 estimate D2E/DX2 ! ! D35 D(2,7,11,14) -179.9139 estimate D2E/DX2 ! ! D36 D(5,7,11,10) 179.4127 estimate D2E/DX2 ! ! D37 D(5,7,11,14) -0.352 estimate D2E/DX2 ! ! D38 D(3,8,10,11) -0.1427 estimate D2E/DX2 ! ! D39 D(3,8,10,13) -179.9083 estimate D2E/DX2 ! ! D40 D(12,8,10,11) 179.4214 estimate D2E/DX2 ! ! D41 D(12,8,10,13) -0.3443 estimate D2E/DX2 ! ! D42 D(8,10,11,7) 2.335 estimate D2E/DX2 ! ! D43 D(8,10,11,14) -177.9003 estimate D2E/DX2 ! ! D44 D(13,10,11,7) -177.8994 estimate D2E/DX2 ! ! D45 D(13,10,11,14) 1.8654 estimate D2E/DX2 ! ! D46 D(1,15,16,4) -71.046 estimate D2E/DX2 ! ! D47 D(1,15,16,17) 169.2303 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.094794 -2.162827 -0.272633 2 6 0 -4.380937 -0.779704 -0.076400 3 6 0 -5.038050 0.425566 0.072614 4 6 0 -6.561941 0.494032 0.245386 5 1 0 -2.312636 -1.716436 -0.125390 6 1 0 -4.505132 -2.923414 0.195027 7 6 0 -2.838502 -0.785957 -0.074653 8 6 0 -4.237897 1.741830 0.085156 9 1 0 -6.958884 1.364403 -0.233979 10 6 0 -2.886238 1.718849 0.041116 11 6 0 -2.142842 0.374990 -0.018439 12 1 0 -4.753332 2.678124 0.135948 13 1 0 -2.334683 2.635680 0.051521 14 1 0 -1.073001 0.356566 -0.019294 15 8 0 -6.419048 -2.193375 0.279159 16 16 0 -7.254425 -0.960996 -0.441729 17 8 0 -8.694960 -1.031196 -0.159499 18 1 0 -5.170652 -2.354003 -1.322679 19 1 0 -6.791996 0.529800 1.289750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568798 0.000000 3 C 2.611932 1.380825 0.000000 4 C 3.078922 2.546120 1.535182 0.000000 5 H 2.821587 2.271065 3.472068 4.804190 0.000000 6 H 1.070000 2.164391 3.393325 3.988977 2.523193 7 C 2.650626 1.542448 2.515449 3.950291 1.070000 8 C 4.013556 2.530750 1.540440 2.642699 3.963655 9 H 3.989696 3.356760 2.159865 1.070000 5.575929 10 C 4.477004 2.913882 2.510751 3.879781 3.486822 11 C 3.901173 2.519077 2.897081 4.428568 2.101031 12 H 4.870148 3.484300 2.271364 2.837834 5.033632 13 H 5.545174 3.983513 3.491883 4.742780 4.355766 14 H 4.752509 3.498116 3.966714 5.497038 2.417703 15 O 1.434941 2.505750 2.967940 2.691415 4.153764 16 S 2.477296 2.902286 2.664474 1.751790 5.009195 17 O 3.775524 4.322146 3.943225 2.653304 6.419095 18 H 1.070000 2.157609 3.112945 3.536356 3.163582 19 H 3.545669 3.065024 2.137431 1.070000 5.207001 6 7 8 9 10 6 H 0.000000 7 C 2.723803 0.000000 8 C 4.674184 2.893709 0.000000 9 H 4.958863 4.650481 2.765514 0.000000 10 C 4.918853 2.507935 1.352571 4.097286 0.000000 11 C 4.062691 1.354586 2.503645 4.921347 1.536926 12 H 5.607346 3.963684 1.070000 2.593679 2.101248 13 H 5.969504 3.460832 2.102932 4.804258 1.070000 14 H 4.752234 2.103668 3.456361 5.975403 2.268765 15 O 2.050149 3.863459 4.503432 3.634902 5.276638 16 S 3.437318 4.434609 4.084400 2.353292 5.147404 17 O 4.610947 5.862204 5.254993 2.959460 6.429950 18 H 1.752306 3.074940 4.430336 4.267268 4.864834 19 H 4.284023 4.384395 3.073025 1.745326 4.269411 11 12 13 14 15 11 C 0.000000 12 H 3.484670 0.000000 13 H 2.269893 2.420495 0.000000 14 H 1.070000 4.354144 2.605997 0.000000 15 O 4.997100 5.150400 6.328794 5.930556 0.000000 16 S 5.300218 4.453355 6.114183 6.334384 1.654174 17 O 6.702799 5.420588 7.344634 7.748536 2.592847 18 H 4.279729 5.255859 5.901532 5.082985 2.037199 19 H 4.832179 3.178475 5.082871 5.869455 2.928492 16 17 18 19 16 S 0.000000 17 O 1.469600 0.000000 18 H 2.656812 3.939994 0.000000 19 H 2.331166 2.856275 4.215431 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446208 1.741289 -0.092030 2 6 0 -0.742127 0.721774 0.005832 3 6 0 -0.592559 -0.648606 0.085606 4 6 0 0.786313 -1.296919 0.273191 5 1 0 -2.302858 2.371508 -0.009500 6 1 0 0.169523 2.641501 0.415871 7 6 0 -2.167875 1.310059 -0.011841 8 6 0 -1.829003 -1.563700 0.003353 9 1 0 0.843693 -2.225173 -0.255913 10 6 0 -3.070177 -1.029513 -0.056483 11 6 0 -3.250723 0.496674 -0.039203 12 1 0 -1.705867 -2.626587 0.000560 13 1 0 -3.926115 -1.669188 -0.112036 14 1 0 -4.234255 0.917845 -0.052618 15 8 0 1.663808 1.239211 0.477553 16 16 0 1.999641 -0.176069 -0.310160 17 8 0 3.349551 -0.670701 -0.005521 18 1 0 0.626288 1.946668 -1.126579 19 1 0 0.948126 -1.473890 1.315974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3873669 0.6621982 0.5305055 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.843210585147 3.290558873786 -0.173911638093 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.402416732024 1.363955681117 0.011020145054 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.119774508756 -1.225688649022 0.161771621544 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.485915346029 -2.450820975746 0.516255778687 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.351771202552 4.481499842222 -0.017953265291 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.320351652636 4.991713553919 0.785881787531 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -4.096689481890 2.475651917999 -0.022376489377 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -3.456314378515 -2.954964836682 0.006336234733 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.594349284497 -4.204968050639 -0.483605324383 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.801793665429 -1.945497405161 -0.106738087058 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -6.142975719691 0.938577311987 -0.074082733957 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.223621002928 -4.963531011023 0.001058051691 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.419282429993 -3.154307425529 -0.211717096193 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -8.001581472511 1.734475639549 -0.099434083064 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.144141109082 2.341768688575 0.902443814152 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 3.778773182195 -0.332722075114 -0.586116827456 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 6.329734450109 -1.267441398318 -0.010433318579 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.183512839826 3.678668715974 -2.128925005703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.791698273163 -2.785247894369 2.486831220921 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5021891219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223853980697E-01 A.U. after 20 cycles NFock= 19 Conv=0.90D-08 -V/T= 0.9993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16449 -1.10017 -1.06804 -1.00296 -0.97346 Alpha occ. eigenvalues -- -0.93210 -0.86641 -0.80648 -0.78144 -0.71768 Alpha occ. eigenvalues -- -0.64748 -0.62624 -0.60526 -0.59435 -0.58141 Alpha occ. eigenvalues -- -0.55267 -0.54146 -0.53756 -0.52044 -0.49118 Alpha occ. eigenvalues -- -0.48367 -0.46536 -0.45364 -0.44941 -0.41352 Alpha occ. eigenvalues -- -0.40415 -0.37508 -0.36029 -0.30711 Alpha virt. eigenvalues -- -0.00474 -0.00329 0.00023 0.04385 0.05565 Alpha virt. eigenvalues -- 0.07044 0.09817 0.10099 0.11143 0.13263 Alpha virt. eigenvalues -- 0.13616 0.15178 0.16704 0.18099 0.18652 Alpha virt. eigenvalues -- 0.18781 0.19278 0.20142 0.20171 0.21202 Alpha virt. eigenvalues -- 0.21459 0.21563 0.21667 0.21937 0.22969 Alpha virt. eigenvalues -- 0.24480 0.25361 0.28263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16449 -1.10017 -1.06804 -1.00296 -0.97346 1 1 C 1S 0.15783 0.37857 -0.08746 -0.08651 -0.28187 2 1PX 0.06972 0.09056 -0.11861 -0.06426 0.17140 3 1PY -0.07649 -0.08315 0.00698 -0.02838 -0.01417 4 1PZ 0.01615 0.04039 -0.02567 -0.02179 0.03617 5 2 C 1S 0.10411 0.25390 0.24792 0.05919 -0.35491 6 1PX 0.05550 0.06082 -0.11503 0.09912 -0.00337 7 1PY -0.02351 -0.00008 -0.09985 -0.14098 -0.09567 8 1PZ 0.00164 -0.00091 0.00147 0.00782 0.01129 9 3 C 1S 0.13025 0.17772 0.31848 0.34623 -0.03081 10 1PX 0.06488 -0.00036 -0.09473 0.14496 -0.07629 11 1PY 0.01757 0.06941 0.02260 -0.05113 -0.16581 12 1PZ 0.00238 -0.00475 -0.00797 0.01318 0.00340 13 4 C 1S 0.25606 0.03008 0.13194 0.48355 -0.01718 14 1PX 0.06673 -0.07082 -0.05287 -0.06988 -0.00850 15 1PY 0.08170 0.03564 0.00741 0.03117 -0.02388 16 1PZ -0.01952 0.00148 -0.00833 -0.01320 0.00607 17 5 H 1S 0.00491 0.04538 0.10445 -0.11315 -0.15553 18 6 H 1S 0.04222 0.14015 -0.02506 -0.05115 -0.15177 19 7 C 1S 0.01446 0.12189 0.33062 -0.26621 -0.31344 20 1PX 0.01375 0.03183 -0.03720 0.09395 -0.06523 21 1PY -0.00658 -0.03083 -0.11753 0.03615 -0.01782 22 1PZ 0.00028 -0.00013 -0.00186 0.00347 0.00183 23 8 C 1S 0.02567 0.08993 0.37049 0.04597 0.38208 24 1PX 0.01922 0.00384 -0.04907 0.13848 -0.12952 25 1PY 0.01020 0.03889 0.10836 -0.01203 -0.00372 26 1PZ 0.00111 0.00009 -0.00169 0.00862 -0.00558 27 9 H 1S 0.09219 -0.00206 0.06277 0.21187 0.00254 28 10 C 1S 0.00613 0.07695 0.37257 -0.17048 0.37193 29 1PX 0.00739 0.03158 0.11396 0.01922 0.09147 30 1PY 0.00149 0.01428 0.04394 -0.06775 -0.10303 31 1PZ 0.00037 0.00157 0.00626 0.00059 0.00432 32 11 C 1S 0.00433 0.08241 0.35884 -0.31228 -0.04568 33 1PX 0.00587 0.03882 0.11422 -0.05435 -0.06436 34 1PY -0.00127 -0.00140 -0.02548 -0.02980 -0.16088 35 1PZ 0.00013 0.00065 0.00187 -0.00040 -0.00180 36 12 H 1S 0.01092 0.02617 0.12357 0.03950 0.17211 37 13 H 1S 0.00049 0.02153 0.12198 -0.06800 0.16726 38 14 H 1S -0.00006 0.02335 0.11676 -0.12799 -0.02224 39 15 O 1S 0.37408 0.47858 -0.31855 -0.25549 0.32552 40 1PX -0.03930 -0.18221 0.05572 0.01394 0.06454 41 1PY -0.13395 0.02357 0.00330 -0.03403 -0.06696 42 1PZ -0.10438 -0.11015 0.06129 0.03932 -0.01579 43 16 S 1S 0.61160 -0.14729 -0.00218 0.04038 0.02015 44 1PX 0.08478 -0.26125 0.01787 -0.21392 -0.02654 45 1PY -0.02360 0.19298 -0.10768 -0.11839 0.09878 46 1PZ 0.17802 -0.01304 -0.01683 0.00771 0.04255 47 1D 0 -0.04104 0.01573 -0.00115 0.00518 0.00403 48 1D+1 0.00213 -0.02128 0.00321 -0.01791 -0.00531 49 1D-1 0.00573 0.01573 -0.01110 -0.01128 0.01768 50 1D+2 0.02186 -0.04123 0.01527 -0.00658 -0.02191 51 1D-2 -0.02882 0.01441 0.00782 0.04005 0.00122 52 17 O 1S 0.41336 -0.44692 0.06528 -0.26162 -0.10767 53 1PX -0.23872 0.17200 -0.02448 0.04305 0.02372 54 1PY 0.08391 -0.04855 -0.00628 -0.05156 0.00752 55 1PZ -0.02545 0.03869 -0.00718 0.01930 0.01322 56 18 H 1S 0.06840 0.15661 -0.03516 -0.03787 -0.13414 57 19 H 1S 0.10895 0.00754 0.05497 0.20739 -0.00289 6 7 8 9 10 O O O O O Eigenvalues -- -0.93210 -0.86641 -0.80648 -0.78144 -0.71768 1 1 C 1S 0.36511 0.32878 -0.04075 -0.00262 -0.14171 2 1PX -0.07023 -0.00453 -0.17760 -0.07004 -0.06503 3 1PY 0.04184 0.12369 -0.10490 0.06366 -0.06945 4 1PZ -0.02102 -0.04260 -0.10506 -0.03758 0.18345 5 2 C 1S 0.18243 -0.26569 0.22374 -0.05817 0.21150 6 1PX 0.11686 0.11903 0.04353 -0.16304 -0.12810 7 1PY 0.03431 0.23715 0.01701 0.24777 0.11125 8 1PZ -0.01106 -0.02001 -0.02625 -0.02087 0.04784 9 3 C 1S 0.08743 -0.32636 -0.13707 -0.20706 -0.16410 10 1PX -0.10993 0.15012 0.00038 -0.09716 0.10230 11 1PY 0.04190 -0.15839 0.25111 -0.16916 0.14560 12 1PZ -0.01747 0.01725 -0.03184 -0.00637 0.04803 13 4 C 1S -0.21405 0.27650 -0.18646 0.00206 0.20342 14 1PX -0.05667 0.12700 0.17072 0.11175 0.08390 15 1PY -0.01105 -0.06904 0.17473 -0.05376 -0.12439 16 1PZ -0.00534 0.00042 -0.04425 -0.00938 0.10349 17 5 H 1S -0.11772 0.00610 -0.07391 0.26175 0.08496 18 6 H 1S 0.18703 0.19524 -0.07046 0.03813 -0.03808 19 7 C 1S -0.26839 -0.06658 -0.09125 0.34286 0.14621 20 1PX 0.19963 -0.12339 0.14449 0.09170 0.25484 21 1PY 0.03200 0.04830 -0.03792 0.18147 0.04992 22 1PZ 0.00225 -0.00618 -0.00389 -0.00161 0.01616 23 8 C 1S 0.27489 -0.04283 -0.13531 0.30404 -0.19432 24 1PX -0.05789 -0.16969 -0.20326 -0.01839 -0.24012 25 1PY -0.00093 -0.08057 0.04671 -0.16188 0.01907 26 1PZ -0.00496 -0.00851 -0.01754 -0.00410 -0.00340 27 9 H 1S -0.09035 0.16248 -0.15902 0.03684 0.13207 28 10 C 1S 0.13596 0.25522 0.21674 -0.14855 0.23218 29 1PX 0.10110 -0.09549 -0.06743 0.20521 -0.10871 30 1PY -0.15435 -0.00001 -0.02408 -0.22567 -0.11159 31 1PZ 0.00277 -0.00410 -0.00628 0.00595 -0.00458 32 11 C 1S -0.34697 0.19095 -0.06919 -0.27655 -0.20796 33 1PX -0.03542 -0.09316 -0.02106 0.17786 0.09973 34 1PY -0.13986 -0.06087 -0.15448 0.19679 -0.13243 35 1PZ -0.00180 -0.00451 -0.00464 0.00528 0.00417 36 12 H 1S 0.12409 0.01395 -0.10822 0.23424 -0.12344 37 13 H 1S 0.06715 0.16246 0.14040 -0.09143 0.20494 38 14 H 1S -0.17211 0.12481 -0.05381 -0.18340 -0.18591 39 15 O 1S -0.17136 -0.23273 -0.22160 -0.01812 0.22264 40 1PX -0.11875 -0.13509 0.12555 0.09138 -0.01385 41 1PY 0.14731 0.10773 -0.29186 -0.09879 0.08350 42 1PZ -0.01352 -0.03349 -0.06649 -0.01920 0.18963 43 16 S 1S -0.13075 0.07260 0.36780 0.16532 -0.23406 44 1PX 0.15540 -0.09945 -0.11259 -0.02796 -0.00553 45 1PY -0.03442 -0.15303 0.08793 0.02423 -0.10990 46 1PZ -0.07566 -0.02302 0.05647 0.03533 0.05710 47 1D 0 -0.00746 -0.00330 0.00549 0.00431 0.00647 48 1D+1 0.01824 -0.00778 -0.01163 -0.00360 -0.00487 49 1D-1 -0.01443 -0.02622 0.01888 0.00819 -0.00988 50 1D+2 0.03138 0.00231 -0.02301 -0.02075 0.00059 51 1D-2 -0.02739 0.02095 0.00812 0.00893 0.01442 52 17 O 1S 0.29966 -0.10137 -0.35956 -0.19861 0.16320 53 1PX -0.02025 -0.02330 -0.09200 -0.05780 0.08532 54 1PY 0.01333 -0.04168 0.05091 0.02291 -0.07784 55 1PZ -0.02673 -0.00318 0.00347 0.00244 0.04030 56 18 H 1S 0.17529 0.18522 0.01342 0.02249 -0.19427 57 19 H 1S -0.10287 0.14202 -0.11622 0.01050 0.17781 11 12 13 14 15 O O O O O Eigenvalues -- -0.64748 -0.62624 -0.60526 -0.59435 -0.58141 1 1 C 1S 0.02241 0.05500 0.04040 -0.01065 0.05021 2 1PX 0.17547 -0.15630 -0.32136 -0.01809 0.01704 3 1PY 0.16535 0.17294 0.08056 0.34050 0.16986 4 1PZ 0.07990 -0.33087 0.31139 0.12915 0.10186 5 2 C 1S -0.07394 -0.01500 0.15344 -0.08398 -0.19520 6 1PX -0.22127 -0.12234 0.04776 -0.12721 0.07205 7 1PY -0.06801 0.13448 0.16707 -0.05277 -0.09895 8 1PZ 0.01130 -0.07482 0.10360 0.03677 0.14716 9 3 C 1S -0.06914 0.00155 -0.08952 0.22879 0.09670 10 1PX -0.22398 -0.05825 -0.12649 -0.00448 0.07103 11 1PY 0.01534 -0.16847 -0.00816 -0.12360 -0.00364 12 1PZ -0.02914 0.02299 0.07930 -0.01424 0.20561 13 4 C 1S 0.01121 0.08817 -0.03507 -0.04927 -0.01097 14 1PX 0.22592 -0.12724 0.12548 -0.17238 -0.07773 15 1PY -0.08469 -0.22484 -0.03805 0.04062 0.34228 16 1PZ -0.06115 0.17005 0.17167 -0.17200 0.44457 17 5 H 1S -0.19329 -0.08457 -0.16701 0.20146 0.11764 18 6 H 1S 0.09192 0.04577 0.21965 0.24386 0.15966 19 7 C 1S -0.01857 -0.02643 -0.16200 0.05668 0.03637 20 1PX 0.05641 0.13538 0.09258 0.10660 -0.17857 21 1PY -0.28033 -0.09829 -0.11825 0.25084 0.11780 22 1PZ 0.00501 -0.02279 0.03940 0.01557 0.05588 23 8 C 1S -0.01951 -0.05486 0.13187 -0.09689 -0.02316 24 1PX -0.01449 0.09445 0.11255 0.17121 -0.12810 25 1PY 0.29056 0.14376 -0.12621 0.10570 0.20271 26 1PZ -0.00371 0.01530 0.03749 0.00622 0.07530 27 9 H 1S 0.07461 0.10730 -0.04249 -0.00100 -0.35506 28 10 C 1S -0.01995 0.03995 -0.12750 0.10511 0.05837 29 1PX 0.24022 -0.01449 0.04695 -0.27944 0.14408 30 1PY 0.21903 0.17505 0.12667 -0.03205 -0.04367 31 1PZ 0.01190 0.00348 0.02584 -0.01625 0.05308 32 11 C 1S -0.02153 0.01327 0.15688 -0.08785 -0.06892 33 1PX 0.28361 0.05248 -0.21549 -0.14551 0.13693 34 1PY -0.15768 -0.18300 -0.02923 -0.08250 0.05005 35 1PZ 0.00752 -0.01123 0.01813 -0.00020 0.04168 36 12 H 1S -0.19599 -0.10939 0.16452 -0.10648 -0.17104 37 13 H 1S -0.22046 -0.03868 -0.14307 0.22657 -0.03471 38 14 H 1S -0.21988 -0.06993 0.21044 0.02514 -0.11402 39 15 O 1S 0.01200 0.05939 0.10863 0.10150 -0.09330 40 1PX -0.10671 0.43101 0.07421 0.18389 -0.04490 41 1PY 0.23788 -0.20824 -0.09486 0.18520 -0.07057 42 1PZ 0.01196 -0.09529 0.34621 0.12899 0.04362 43 16 S 1S 0.12500 -0.11305 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H 1S 0.00000 0.00000 0.85132 39 15 O 1S 0.00000 0.00000 0.00000 1.87081 40 1PX 0.00000 0.00000 0.00000 0.00000 1.45235 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.51208 42 1PZ 0.00000 1.73046 43 16 S 1S 0.00000 0.00000 1.83494 44 1PX 0.00000 0.00000 0.00000 0.74875 45 1PY 0.00000 0.00000 0.00000 0.00000 0.79066 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.06400 47 1D 0 0.00000 0.08176 48 1D+1 0.00000 0.00000 0.06494 49 1D-1 0.00000 0.00000 0.00000 0.03763 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.07865 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.10951 52 17 O 1S 0.00000 1.89016 53 1PX 0.00000 0.00000 1.34566 54 1PY 0.00000 0.00000 0.00000 1.68263 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.74391 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.87202 57 19 H 1S 0.00000 0.79851 Gross orbital populations: 1 1 1 C 1S 1.08864 2 1PX 0.81334 3 1PY 1.00990 4 1PZ 1.07361 5 2 C 1S 1.13690 6 1PX 0.96511 7 1PY 0.97794 8 1PZ 1.05663 9 3 C 1S 1.10899 10 1PX 0.89995 11 1PY 0.93422 12 1PZ 0.96116 13 4 C 1S 1.12519 14 1PX 1.10321 15 1PY 1.18395 16 1PZ 1.21915 17 5 H 1S 0.85452 18 6 H 1S 0.84797 19 7 C 1S 1.11985 20 1PX 0.95337 21 1PY 1.05629 22 1PZ 0.99961 23 8 C 1S 1.12337 24 1PX 0.97430 25 1PY 1.05907 26 1PZ 1.02540 27 9 H 1S 0.79980 28 10 C 1S 1.12104 29 1PX 1.03090 30 1PY 0.98585 31 1PZ 0.97778 32 11 C 1S 1.12086 33 1PX 1.05079 34 1PY 0.97361 35 1PZ 1.00604 36 12 H 1S 0.84717 37 13 H 1S 0.85372 38 14 H 1S 0.85132 39 15 O 1S 1.87081 40 1PX 1.45235 41 1PY 1.51208 42 1PZ 1.73046 43 16 S 1S 1.83494 44 1PX 0.74875 45 1PY 0.79066 46 1PZ 1.06400 47 1D 0 0.08176 48 1D+1 0.06494 49 1D-1 0.03763 50 1D+2 0.07865 51 1D-2 0.10951 52 17 O 1S 1.89016 53 1PX 1.34566 54 1PY 1.68263 55 1PZ 1.74391 56 18 H 1S 0.87202 57 19 H 1S 0.79851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.985497 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136577 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904324 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.631494 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854519 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847968 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129132 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.182144 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.799795 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.115577 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151300 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847172 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853723 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851323 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.565712 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.810852 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.662361 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872024 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.798508 Mulliken charges: 1 1 C 0.014503 2 C -0.136577 3 C 0.095676 4 C -0.631494 5 H 0.145481 6 H 0.152032 7 C -0.129132 8 C -0.182144 9 H 0.200205 10 C -0.115577 11 C -0.151300 12 H 0.152828 13 H 0.146277 14 H 0.148677 15 O -0.565712 16 S 1.189148 17 O -0.662361 18 H 0.127976 19 H 0.201492 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.294511 2 C -0.136577 3 C 0.095676 4 C -0.229797 7 C 0.016349 8 C -0.029316 10 C 0.030700 11 C -0.002623 15 O -0.565712 16 S 1.189148 17 O -0.662361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0228 Y= 0.0456 Z= -1.5186 Tot= 5.2476 N-N= 3.365021891219D+02 E-N=-6.012083019685D+02 KE=-3.419379101599D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164495 -0.937883 2 O -1.100170 -0.945483 3 O -1.068044 -1.037425 4 O -1.002964 -0.971014 5 O -0.973459 -0.943887 6 O -0.932101 -0.890031 7 O -0.866412 -0.840272 8 O -0.806482 -0.715147 9 O -0.781439 -0.756648 10 O -0.717684 -0.691998 11 O -0.647484 -0.592386 12 O -0.626243 -0.528856 13 O -0.605259 -0.568200 14 O -0.594348 -0.545300 15 O -0.581410 -0.567851 16 O -0.552671 -0.499412 17 O -0.541463 -0.458578 18 O -0.537562 -0.512832 19 O -0.520438 -0.436112 20 O -0.491175 -0.429497 21 O -0.483672 -0.422180 22 O -0.465361 -0.435613 23 O -0.453641 -0.407584 24 O -0.449408 -0.366878 25 O -0.413516 -0.279962 26 O -0.404146 -0.290908 27 O -0.375083 -0.392553 28 O -0.360292 -0.386960 29 O -0.307109 -0.245447 30 V -0.004742 -0.200629 31 V -0.003285 -0.239378 32 V 0.000230 -0.264905 33 V 0.043850 -0.109461 34 V 0.055651 -0.134323 35 V 0.070441 -0.240312 36 V 0.098167 -0.219775 37 V 0.100990 -0.168507 38 V 0.111427 -0.192188 39 V 0.132631 -0.216122 40 V 0.136155 -0.212676 41 V 0.151776 -0.189275 42 V 0.167037 -0.217416 43 V 0.180991 -0.188584 44 V 0.186522 -0.246435 45 V 0.187809 -0.252859 46 V 0.192779 -0.210967 47 V 0.201415 -0.251888 48 V 0.201710 -0.245300 49 V 0.212025 -0.227017 50 V 0.214587 -0.129229 51 V 0.215634 -0.219310 52 V 0.216673 -0.224782 53 V 0.219368 -0.223094 54 V 0.229686 -0.109116 55 V 0.244802 -0.123565 56 V 0.253614 -0.107805 57 V 0.282634 -0.038920 Total kinetic energy from orbitals=-3.419379101599D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017353293 0.047711475 0.010618134 2 6 0.036875666 0.002335083 0.002769359 3 6 0.019299735 0.023167748 -0.001214705 4 6 0.053404519 0.002724151 0.007483762 5 1 -0.003442782 -0.009279718 -0.000283241 6 1 0.001428444 -0.014696714 0.012435630 7 6 -0.063944634 0.011963394 -0.002528218 8 6 -0.023874818 -0.059377476 0.001223499 9 1 -0.008267257 0.015709082 -0.006188569 10 6 0.020533543 -0.060533399 -0.002110559 11 6 -0.040711223 0.047551594 0.001725672 12 1 -0.009946674 0.001718539 0.000543564 13 1 0.009747406 0.001621924 -0.000314398 14 1 0.006335422 0.007279975 0.000549543 15 8 0.023781011 -0.019913647 0.025105895 16 16 -0.045099056 -0.001887715 -0.063101190 17 8 0.007551168 0.000196349 0.011219400 18 1 0.001891119 -0.005934776 -0.020589708 19 1 -0.002914883 0.009644131 0.022656131 ------------------------------------------------------------------- Cartesian Forces: Max 0.063944634 RMS 0.024504396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068866385 RMS 0.015129715 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00536 0.00699 0.00812 0.00870 0.01131 Eigenvalues --- 0.01196 0.01467 0.01486 0.01701 0.02075 Eigenvalues --- 0.02534 0.04639 0.05376 0.05890 0.07075 Eigenvalues --- 0.07562 0.09236 0.10147 0.11711 0.11789 Eigenvalues --- 0.15650 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19362 0.20927 0.21998 0.22534 0.24087 Eigenvalues --- 0.24638 0.25911 0.27827 0.28065 0.28552 Eigenvalues --- 0.28603 0.29697 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39010 0.39644 0.45681 0.51646 0.53608 Eigenvalues --- 0.87694 RFO step: Lambda=-6.87329905D-02 EMin= 5.36223499D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.05150637 RMS(Int)= 0.00088514 Iteration 2 RMS(Cart)= 0.00090463 RMS(Int)= 0.00047380 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00047380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96460 -0.03171 0.00000 -0.07224 -0.07259 2.89201 R2 2.02201 0.01667 0.00000 0.02636 0.02636 2.04837 R3 2.71165 -0.00103 0.00000 -0.00120 -0.00120 2.71045 R4 2.02201 0.02113 0.00000 0.03342 0.03342 2.05543 R5 2.60938 -0.02607 0.00000 -0.03713 -0.03746 2.57192 R6 2.91481 -0.06887 0.00000 -0.13786 -0.13784 2.77696 R7 2.90107 -0.02679 0.00000 -0.05284 -0.05289 2.84818 R8 2.91101 -0.06731 0.00000 -0.13362 -0.13359 2.77742 R9 2.02201 0.01862 0.00000 0.02944 0.02944 2.05145 R10 3.31040 0.03223 0.00000 0.06493 0.06524 3.37565 R11 2.02201 0.02306 0.00000 0.03647 0.03647 2.05848 R12 2.02201 0.00639 0.00000 0.01011 0.01011 2.03211 R13 2.55980 -0.00512 0.00000 -0.00538 -0.00542 2.55438 R14 2.55599 -0.00261 0.00000 -0.00221 -0.00223 2.55376 R15 2.02201 0.00632 0.00000 0.01000 0.01000 2.03200 R16 2.90437 -0.06838 0.00000 -0.13161 -0.13166 2.77271 R17 2.02201 0.00641 0.00000 0.01014 0.01014 2.03215 R18 2.02201 0.00621 0.00000 0.00982 0.00982 2.03183 R19 3.12594 0.03461 0.00000 0.05236 0.05271 3.17865 R20 2.77714 -0.00526 0.00000 -0.00388 -0.00388 2.77326 A1 1.89786 0.00336 0.00000 0.01481 0.01451 1.91237 A2 1.97208 -0.00363 0.00000 -0.01127 -0.01140 1.96068 A3 1.88866 0.00424 0.00000 0.01196 0.01202 1.90068 A4 1.90220 -0.00565 0.00000 -0.02869 -0.02853 1.87368 A5 1.91876 -0.00059 0.00000 0.00092 0.00079 1.91955 A6 1.88403 0.00234 0.00000 0.01267 0.01263 1.89666 A7 2.17306 0.00942 0.00000 0.01027 0.00984 2.18290 A8 2.03935 -0.01293 0.00000 -0.01899 -0.01880 2.02055 A9 2.07065 0.00354 0.00000 0.00882 0.00904 2.07969 A10 2.12170 0.01127 0.00000 0.02043 0.02019 2.14189 A11 2.09385 0.00092 0.00000 0.00053 0.00061 2.09446 A12 2.06757 -0.01222 0.00000 -0.02115 -0.02114 2.04643 A13 1.93275 0.00520 0.00000 0.00938 0.00915 1.94190 A14 1.88726 -0.00392 0.00000 -0.00297 -0.00228 1.88498 A15 1.90155 -0.00498 0.00000 -0.01578 -0.01600 1.88556 A16 1.93185 -0.00354 0.00000 -0.00862 -0.00881 1.92304 A17 1.90744 -0.00367 0.00000 -0.01597 -0.01588 1.89156 A18 1.90246 0.01103 0.00000 0.03452 0.03440 1.93686 A19 2.08855 -0.00769 0.00000 -0.02234 -0.02231 2.06624 A20 2.10613 0.00008 0.00000 -0.00193 -0.00200 2.10413 A21 2.08848 0.00761 0.00000 0.02429 0.02432 2.11280 A22 2.09937 -0.00013 0.00000 -0.00111 -0.00114 2.09823 A23 2.09193 -0.00791 0.00000 -0.02376 -0.02374 2.06819 A24 2.09186 0.00804 0.00000 0.02487 0.02489 2.11675 A25 2.09380 -0.00200 0.00000 -0.00206 -0.00217 2.09163 A26 2.09468 0.00861 0.00000 0.02423 0.02428 2.11897 A27 2.09470 -0.00661 0.00000 -0.02218 -0.02212 2.07258 A28 2.09739 -0.00229 0.00000 -0.00349 -0.00363 2.09376 A29 2.09289 0.00863 0.00000 0.02458 0.02465 2.11753 A30 2.09290 -0.00634 0.00000 -0.02108 -0.02101 2.07189 A31 1.85731 -0.00132 0.00000 0.01170 0.01211 1.86942 A32 1.82165 -0.02350 0.00000 -0.06752 -0.06756 1.75409 A33 1.93032 -0.00197 0.00000 -0.02604 -0.02820 1.90212 A34 1.95599 0.00385 0.00000 -0.01513 -0.01834 1.93766 D1 -2.56344 0.00814 0.00000 0.04503 0.04526 -2.51818 D2 0.59538 0.00600 0.00000 0.03796 0.03816 0.63354 D3 -0.44909 0.00096 0.00000 0.01170 0.01188 -0.43721 D4 2.70974 -0.00118 0.00000 0.00463 0.00477 2.71452 D5 1.63608 0.00450 0.00000 0.02863 0.02866 1.66474 D6 -1.48828 0.00236 0.00000 0.02156 0.02155 -1.46672 D7 0.99216 0.00749 0.00000 0.02441 0.02448 1.01663 D8 3.10405 0.00540 0.00000 0.01568 0.01605 3.12010 D9 -1.09567 0.00286 0.00000 0.00788 0.00804 -1.08763 D10 0.14436 -0.00021 0.00000 0.00313 0.00330 0.14766 D11 -3.01029 -0.00308 0.00000 -0.01492 -0.01504 -3.02533 D12 -3.01476 0.00182 0.00000 0.01007 0.01038 -3.00438 D13 0.11378 -0.00105 0.00000 -0.00799 -0.00796 0.10582 D14 -0.08484 0.00169 0.00000 0.00638 0.00639 -0.07844 D15 3.04911 0.00232 0.00000 0.00960 0.00957 3.05868 D16 3.07294 -0.00040 0.00000 -0.00029 -0.00030 3.07264 D17 -0.07630 0.00023 0.00000 0.00292 0.00288 -0.07342 D18 -2.53097 -0.00459 0.00000 -0.02673 -0.02683 -2.55780 D19 -0.41161 -0.00828 0.00000 -0.03350 -0.03356 -0.44517 D20 1.65382 -0.00010 0.00000 -0.00272 -0.00273 1.65109 D21 0.62348 -0.00185 0.00000 -0.00909 -0.00911 0.61437 D22 2.74285 -0.00554 0.00000 -0.01587 -0.01585 2.72700 D23 -1.47491 0.00264 0.00000 0.01491 0.01499 -1.45992 D24 -0.07770 0.00168 0.00000 0.00945 0.00939 -0.06831 D25 3.07151 0.00126 0.00000 0.00796 0.00791 3.07942 D26 3.05124 -0.00093 0.00000 -0.00774 -0.00767 3.04358 D27 -0.08274 -0.00135 0.00000 -0.00923 -0.00914 -0.09188 D28 0.91314 0.00057 0.00000 0.01407 0.01332 0.92645 D29 3.01992 -0.00973 0.00000 -0.05728 -0.05641 2.96351 D30 3.03306 0.00229 0.00000 0.01843 0.01772 3.05078 D31 -1.14334 -0.00802 0.00000 -0.05292 -0.05201 -1.19534 D32 -1.15171 0.00260 0.00000 0.01538 0.01446 -1.13725 D33 0.95507 -0.00770 0.00000 -0.05597 -0.05527 0.89981 D34 -0.00260 0.00067 0.00000 0.00275 0.00273 0.00012 D35 -3.14009 -0.00014 0.00000 -0.00163 -0.00169 3.14140 D36 3.13134 0.00123 0.00000 0.00576 0.00578 3.13713 D37 -0.00614 0.00042 0.00000 0.00138 0.00136 -0.00478 D38 -0.00249 -0.00062 0.00000 -0.00324 -0.00324 -0.00573 D39 -3.13999 -0.00041 0.00000 -0.00195 -0.00195 3.14124 D40 3.13149 -0.00026 0.00000 -0.00196 -0.00194 3.12955 D41 -0.00601 -0.00006 0.00000 -0.00067 -0.00066 -0.00666 D42 0.04075 -0.00044 0.00000 -0.00226 -0.00225 0.03850 D43 -3.10495 0.00041 0.00000 0.00223 0.00217 -3.10278 D44 -3.10493 -0.00060 0.00000 -0.00343 -0.00339 -3.10832 D45 0.03256 0.00024 0.00000 0.00105 0.00102 0.03358 D46 -1.23999 -0.00109 0.00000 -0.01471 -0.01424 -1.25423 D47 2.95363 0.01366 0.00000 0.06592 0.06485 3.01848 Item Value Threshold Converged? Maximum Force 0.068866 0.000450 NO RMS Force 0.015130 0.000300 NO Maximum Displacement 0.160033 0.001800 NO RMS Displacement 0.051626 0.001200 NO Predicted change in Energy=-3.506042D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.046159 -2.126805 -0.271328 2 6 0 -4.370790 -0.766086 -0.085868 3 6 0 -5.025135 0.418496 0.058760 4 6 0 -6.518963 0.507473 0.238185 5 1 0 -2.397322 -1.726162 -0.131192 6 1 0 -4.470393 -2.890476 0.238817 7 6 0 -2.901337 -0.777573 -0.080973 8 6 0 -4.268141 1.678064 0.083322 9 1 0 -6.918508 1.403859 -0.225863 10 6 0 -2.917487 1.660808 0.042157 11 6 0 -2.205244 0.379527 -0.019996 12 1 0 -4.813215 2.603217 0.140201 13 1 0 -2.344646 2.570746 0.058798 14 1 0 -1.130074 0.385504 -0.015513 15 8 0 -6.372676 -2.155792 0.273419 16 16 0 -7.250953 -0.946236 -0.497916 17 8 0 -8.669307 -1.006959 -0.126053 18 1 0 -5.101277 -2.350843 -1.334262 19 1 0 -6.728321 0.551167 1.306284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530383 0.000000 3 C 2.566702 1.361000 0.000000 4 C 3.060747 2.518255 1.507193 0.000000 5 H 2.682628 2.195080 3.397211 4.702498 0.000000 6 H 1.083950 2.151365 3.359979 3.967707 2.406275 7 C 2.541047 1.469506 2.441439 3.852326 1.075349 8 C 3.899759 2.452149 1.469747 2.541744 3.890339 9 H 3.996667 3.349497 2.153326 1.085581 5.499738 10 C 4.356090 2.831659 2.446588 3.786718 3.431061 11 C 3.796796 2.450787 2.821260 4.323331 2.117353 12 H 4.753602 3.405739 2.196486 2.703946 4.965251 13 H 5.429009 3.906486 3.437615 4.659849 4.301428 14 H 4.659705 3.439964 3.895909 5.396235 2.465447 15 O 1.434308 2.463314 2.913572 2.667512 4.018922 16 S 2.511215 2.915060 2.669577 1.786315 4.929554 17 O 3.795045 4.305448 3.917405 2.655213 6.313088 18 H 1.087685 2.145589 3.100894 3.557020 3.024728 19 H 3.534128 3.038288 2.115363 1.089301 5.100011 6 7 8 9 10 6 H 0.000000 7 C 2.651143 0.000000 8 C 4.575658 2.815191 0.000000 9 H 4.964928 4.573544 2.682393 0.000000 10 C 4.812938 2.441541 1.351391 4.018212 0.000000 11 C 3.986327 1.351719 2.439757 4.827680 1.467253 12 H 5.505263 3.890236 1.075290 2.450454 2.119323 13 H 5.863117 3.397157 2.120687 4.728940 1.075365 14 H 4.685558 2.120001 3.395282 5.881094 2.196490 15 O 2.039520 3.751703 4.377632 3.635702 5.153469 16 S 3.471939 4.372807 4.015215 2.389033 5.085988 17 O 4.616454 5.772705 5.159792 2.981158 6.342610 18 H 1.778707 2.980880 4.351523 4.316093 4.770409 19 H 4.252368 4.282036 2.969515 1.763726 4.165546 11 12 13 14 15 11 C 0.000000 12 H 3.431030 0.000000 13 H 2.197062 2.470123 0.000000 14 H 1.075196 4.302095 2.501197 0.000000 15 O 4.886862 5.009774 6.213795 5.833227 0.000000 16 S 5.238819 4.352973 6.062254 6.282626 1.682068 17 O 6.611936 5.289018 7.268801 7.667542 2.598828 18 H 4.191565 5.176846 5.810479 4.999714 2.058917 19 H 4.716641 3.039456 4.985130 5.754560 2.919061 16 17 18 19 16 S 0.000000 17 O 1.467548 0.000000 18 H 2.700648 3.999578 0.000000 19 H 2.402186 2.871719 4.247519 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377065 1.732315 -0.079494 2 6 0 -0.758788 0.710058 0.003582 3 6 0 -0.593049 -0.638728 0.078593 4 6 0 0.754649 -1.284291 0.275035 5 1 0 -2.236405 2.333293 -0.008113 6 1 0 0.103478 2.624673 0.471683 7 6 0 -2.119650 1.264316 -0.013799 8 6 0 -1.761123 -1.527876 0.006664 9 1 0 0.813851 -2.237095 -0.241828 10 6 0 -3.007699 -1.009632 -0.054418 11 6 0 -3.194845 0.445581 -0.041565 12 1 0 -1.597861 -2.590695 0.009839 13 1 0 -3.875621 -1.642295 -0.107888 14 1 0 -4.195893 0.837735 -0.054348 15 8 0 1.598421 1.237387 0.486699 16 16 0 1.999036 -0.165607 -0.350241 17 8 0 3.324194 -0.655315 0.047048 18 1 0 0.552652 1.979802 -1.123993 19 1 0 0.890948 -1.462736 1.340941 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4436931 0.6818429 0.5471993 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4502585972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000363 0.000824 -0.003709 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.566075859028E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003962298 0.025793242 0.005071998 2 6 0.030550540 -0.019240292 0.000091342 3 6 -0.003730426 0.031041580 0.001682015 4 6 0.025921548 -0.001829483 0.003013726 5 1 0.001641076 -0.006693399 -0.000416014 6 1 -0.001136154 -0.011071313 0.008338637 7 6 -0.036355523 -0.007503137 -0.003409597 8 6 -0.024835931 -0.026130308 0.001177033 9 1 -0.006178509 0.008319689 -0.002279003 10 6 0.025555597 -0.028656894 -0.001670454 11 6 -0.010281327 0.036649333 0.001715868 12 1 -0.004942394 0.004488345 0.000670509 13 1 0.005267338 0.004152319 0.000048493 14 1 0.006239643 0.002285785 0.000188628 15 8 0.014707474 -0.013763194 0.014461871 16 16 -0.030083269 0.003885690 -0.035359391 17 8 0.006435185 -0.001133661 0.006628195 18 1 0.001344266 -0.005379811 -0.011277565 19 1 -0.004081431 0.004785509 0.011323710 ------------------------------------------------------------------- Cartesian Forces: Max 0.036649333 RMS 0.015090354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027691995 RMS 0.007099536 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.42D-02 DEPred=-3.51D-02 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0102D+00 Trust test= 9.76D-01 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00541 0.00707 0.00817 0.00880 0.01149 Eigenvalues --- 0.01210 0.01500 0.01517 0.01726 0.02090 Eigenvalues --- 0.02589 0.04951 0.05647 0.05968 0.07024 Eigenvalues --- 0.07493 0.09281 0.10307 0.11507 0.11771 Eigenvalues --- 0.14943 0.15997 0.16000 0.16000 0.16237 Eigenvalues --- 0.19018 0.20738 0.21997 0.22555 0.24026 Eigenvalues --- 0.24628 0.25603 0.26329 0.27819 0.28210 Eigenvalues --- 0.29079 0.29689 0.36410 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37399 Eigenvalues --- 0.38910 0.39198 0.47877 0.51544 0.63775 Eigenvalues --- 0.87666 RFO step: Lambda=-1.06880766D-02 EMin= 5.41266078D-03 Quartic linear search produced a step of 0.54941. Iteration 1 RMS(Cart)= 0.04257870 RMS(Int)= 0.00201429 Iteration 2 RMS(Cart)= 0.00200534 RMS(Int)= 0.00109918 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00109918 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89201 -0.00885 -0.03988 0.00688 -0.03396 2.85805 R2 2.04837 0.01112 0.01448 0.02425 0.03873 2.08710 R3 2.71045 -0.00049 -0.00066 -0.00209 -0.00250 2.70795 R4 2.05543 0.01206 0.01836 0.02259 0.04095 2.09637 R5 2.57192 0.01460 -0.02058 0.06955 0.04770 2.61962 R6 2.77696 -0.02560 -0.07573 -0.01987 -0.09572 2.68124 R7 2.84818 -0.00635 -0.02906 0.01264 -0.01674 2.83144 R8 2.77742 -0.02490 -0.07340 -0.01864 -0.09203 2.68538 R9 2.05145 0.01012 0.01618 0.01787 0.03404 2.08549 R10 3.37565 0.01697 0.03585 0.03390 0.07063 3.44627 R11 2.05848 0.01208 0.02004 0.02031 0.04035 2.09883 R12 2.03211 0.00669 0.00555 0.01902 0.02457 2.05669 R13 2.55438 0.01723 -0.00298 0.05177 0.04879 2.60317 R14 2.55376 0.01768 -0.00123 0.05067 0.04956 2.60331 R15 2.03200 0.00640 0.00549 0.01794 0.02343 2.05544 R16 2.77271 -0.02769 -0.07234 -0.03280 -0.10502 2.66769 R17 2.03215 0.00632 0.00557 0.01750 0.02307 2.05522 R18 2.03183 0.00625 0.00539 0.01748 0.02288 2.05470 R19 3.17865 0.02281 0.02896 0.04356 0.07344 3.25209 R20 2.77326 -0.00449 -0.00213 -0.00522 -0.00735 2.76591 A1 1.91237 0.00390 0.00797 0.03467 0.04216 1.95454 A2 1.96068 0.00011 -0.00626 0.00799 0.00196 1.96264 A3 1.90068 0.00308 0.00661 0.02137 0.02723 1.92791 A4 1.87368 -0.00587 -0.01567 -0.05206 -0.06749 1.80619 A5 1.91955 -0.00131 0.00044 -0.01348 -0.01424 1.90531 A6 1.89666 -0.00009 0.00694 -0.00010 0.00626 1.90292 A7 2.18290 -0.00053 0.00540 -0.02201 -0.01778 2.16512 A8 2.02055 -0.00066 -0.01033 0.01902 0.00964 2.03019 A9 2.07969 0.00120 0.00497 0.00287 0.00799 2.08769 A10 2.14189 0.00249 0.01109 -0.00283 0.00759 2.14948 A11 2.09446 -0.00112 0.00034 -0.00804 -0.00783 2.08664 A12 2.04643 -0.00142 -0.01161 0.01052 -0.00061 2.04582 A13 1.94190 0.00365 0.00502 0.02386 0.02850 1.97040 A14 1.88498 0.00089 -0.00125 0.01892 0.01925 1.90424 A15 1.88556 -0.00191 -0.00879 0.01399 0.00456 1.89012 A16 1.92304 -0.00359 -0.00484 -0.01929 -0.02484 1.89820 A17 1.89156 -0.00240 -0.00873 -0.02540 -0.03407 1.85749 A18 1.93686 0.00352 0.01890 -0.01116 0.00690 1.94376 A19 2.06624 -0.00163 -0.01226 0.00859 -0.00345 2.06279 A20 2.10413 -0.00018 -0.00110 -0.00061 -0.00216 2.10197 A21 2.11280 0.00181 0.01336 -0.00797 0.00561 2.11842 A22 2.09823 0.00021 -0.00062 0.00268 0.00184 2.10007 A23 2.06819 -0.00212 -0.01304 0.00533 -0.00760 2.06059 A24 2.11675 0.00191 0.01367 -0.00802 0.00576 2.12251 A25 2.09163 0.00028 -0.00119 0.00507 0.00377 2.09540 A26 2.11897 0.00214 0.01334 -0.00566 0.00773 2.12670 A27 2.07258 -0.00242 -0.01215 0.00060 -0.01150 2.06107 A28 2.09376 -0.00030 -0.00199 0.00173 -0.00049 2.09328 A29 2.11753 0.00244 0.01354 -0.00353 0.01012 2.12765 A30 2.07189 -0.00214 -0.01154 0.00179 -0.00965 2.06224 A31 1.86942 0.00279 0.00665 0.02800 0.03603 1.90545 A32 1.75409 -0.01020 -0.03712 -0.04111 -0.07787 1.67622 A33 1.90212 -0.00230 -0.01549 -0.01729 -0.03816 1.86396 A34 1.93766 -0.00067 -0.01007 -0.03228 -0.04873 1.88893 D1 -2.51818 0.00573 0.02487 0.06852 0.09390 -2.42428 D2 0.63354 0.00465 0.02096 0.08322 0.10477 0.73831 D3 -0.43721 0.00104 0.00653 0.03149 0.03819 -0.39902 D4 2.71452 -0.00004 0.00262 0.04619 0.04905 2.76357 D5 1.66474 0.00309 0.01575 0.05094 0.06649 1.73123 D6 -1.46672 0.00200 0.01184 0.06565 0.07735 -1.38937 D7 1.01663 0.00409 0.01345 0.00731 0.02029 1.03693 D8 3.12010 0.00510 0.00882 0.02067 0.02943 -3.13365 D9 -1.08763 0.00022 0.00442 -0.02448 -0.01979 -1.10742 D10 0.14766 -0.00024 0.00181 -0.01565 -0.01361 0.13405 D11 -3.02533 -0.00222 -0.00826 -0.02930 -0.03755 -3.06288 D12 -3.00438 0.00087 0.00570 -0.03073 -0.02481 -3.02919 D13 0.10582 -0.00111 -0.00437 -0.04438 -0.04875 0.05707 D14 -0.07844 0.00111 0.00351 0.01291 0.01615 -0.06230 D15 3.05868 0.00147 0.00526 0.01620 0.02111 3.07979 D16 3.07264 0.00010 -0.00016 0.02685 0.02666 3.09931 D17 -0.07342 0.00046 0.00158 0.03014 0.03163 -0.04180 D18 -2.55780 -0.00296 -0.01474 -0.02395 -0.03909 -2.59689 D19 -0.44517 -0.00459 -0.01844 -0.02086 -0.03908 -0.48424 D20 1.65109 -0.00097 -0.00150 -0.01561 -0.01691 1.63418 D21 0.61437 -0.00104 -0.00501 -0.01035 -0.01554 0.59883 D22 2.72700 -0.00266 -0.00871 -0.00726 -0.01553 2.71148 D23 -1.45992 0.00096 0.00823 -0.00200 0.00664 -1.45328 D24 -0.06831 0.00132 0.00516 0.03031 0.03513 -0.03318 D25 3.07942 0.00113 0.00435 0.03110 0.03516 3.11458 D26 3.04358 -0.00049 -0.00421 0.01718 0.01274 3.05632 D27 -0.09188 -0.00068 -0.00502 0.01798 0.01277 -0.07910 D28 0.92645 0.00003 0.00732 0.01056 0.01635 0.94280 D29 2.96351 -0.00648 -0.03099 -0.05197 -0.08111 2.88240 D30 3.05078 0.00288 0.00974 0.04007 0.04814 3.09892 D31 -1.19534 -0.00363 -0.02857 -0.02246 -0.04932 -1.24467 D32 -1.13725 -0.00021 0.00795 -0.01156 -0.00544 -1.14269 D33 0.89981 -0.00672 -0.03036 -0.07409 -0.10290 0.79691 D34 0.00012 0.00044 0.00150 -0.00001 0.00138 0.00150 D35 3.14140 -0.00008 -0.00093 -0.00323 -0.00435 3.13705 D36 3.13713 0.00080 0.00318 0.00341 0.00648 -3.13958 D37 -0.00478 0.00028 0.00075 0.00018 0.00075 -0.00403 D38 -0.00573 -0.00029 -0.00178 0.00064 -0.00139 -0.00711 D39 3.14124 -0.00019 -0.00107 -0.00103 -0.00228 3.13896 D40 3.12955 -0.00011 -0.00107 -0.00014 -0.00147 3.12809 D41 -0.00666 -0.00001 -0.00036 -0.00180 -0.00236 -0.00902 D42 0.03850 -0.00031 -0.00124 -0.01433 -0.01567 0.02284 D43 -3.10278 0.00019 0.00119 -0.01118 -0.01016 -3.11294 D44 -3.10832 -0.00039 -0.00186 -0.01272 -0.01475 -3.12307 D45 0.03358 0.00011 0.00056 -0.00958 -0.00924 0.02434 D46 -1.25423 -0.00148 -0.00782 -0.00855 -0.01556 -1.26979 D47 3.01848 0.00662 0.03563 0.04463 0.07636 3.09484 Item Value Threshold Converged? Maximum Force 0.027692 0.000450 NO RMS Force 0.007100 0.000300 NO Maximum Displacement 0.178257 0.001800 NO RMS Displacement 0.042499 0.001200 NO Predicted change in Energy=-1.321484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.017883 -2.113737 -0.254213 2 6 0 -4.340036 -0.771715 -0.090221 3 6 0 -5.018840 0.429033 0.047977 4 6 0 -6.505078 0.515423 0.217208 5 1 0 -2.411651 -1.736237 -0.177530 6 1 0 -4.517768 -2.904115 0.333146 7 6 0 -2.921308 -0.777085 -0.108332 8 6 0 -4.287008 1.646049 0.099583 9 1 0 -6.934041 1.434493 -0.217789 10 6 0 -2.910271 1.632350 0.052364 11 6 0 -2.218096 0.405418 -0.039102 12 1 0 -4.845385 2.575780 0.182573 13 1 0 -2.325650 2.548752 0.087659 14 1 0 -1.131077 0.428888 -0.046959 15 8 0 -6.357422 -2.116072 0.254791 16 16 0 -7.281631 -0.928914 -0.580728 17 8 0 -8.659345 -0.992947 -0.090731 18 1 0 -5.036510 -2.410772 -1.322898 19 1 0 -6.730948 0.547339 1.304184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512414 0.000000 3 C 2.560665 1.386244 0.000000 4 C 3.057199 2.537449 1.498334 0.000000 5 H 2.634546 2.157914 3.396569 4.688489 0.000000 6 H 1.104447 2.181274 3.382643 3.956777 2.461799 7 C 2.490693 1.418853 2.424623 3.823606 1.088352 8 C 3.846471 2.425782 1.421044 2.492385 3.877320 9 H 4.032732 3.407711 2.179352 1.103595 5.523329 10 C 4.309198 2.800729 2.427767 3.767935 3.413041 11 C 3.772429 2.427113 2.802197 4.296045 2.154834 12 H 4.712973 3.396398 2.157944 2.645912 4.964496 13 H 5.394794 3.887788 3.427544 4.649605 4.294048 14 H 4.649211 3.426475 3.888922 5.381185 2.518866 15 O 1.432987 2.448709 2.883077 2.635902 3.987515 16 S 2.575844 2.986351 2.712842 1.823690 4.952882 17 O 3.813547 4.324972 3.910824 2.647806 6.292352 18 H 1.109353 2.165889 3.153427 3.618181 2.942235 19 H 3.527679 3.066061 2.126821 1.110655 5.105538 6 7 8 9 10 6 H 0.000000 7 C 2.695893 0.000000 8 C 4.561994 2.789255 0.000000 9 H 4.996541 4.583131 2.674372 0.000000 10 C 4.821037 2.414813 1.377614 4.037679 0.000000 11 C 4.047229 1.377538 2.416360 4.830224 1.411678 12 H 5.491744 3.876648 1.087691 2.413568 2.156775 13 H 5.882125 3.384437 2.159153 4.751015 1.087576 14 H 4.766871 2.159413 3.385684 5.891928 2.150283 15 O 2.002867 3.705620 4.297005 3.627993 5.096517 16 S 3.517886 4.388465 4.007620 2.416244 5.105846 17 O 4.580928 5.742123 5.110562 2.980819 6.321749 18 H 1.804152 2.935674 4.363828 4.428087 4.770647 19 H 4.213504 4.273483 2.937868 1.773328 4.164357 11 12 13 14 15 11 C 0.000000 12 H 3.415005 0.000000 13 H 2.149772 2.521667 0.000000 14 H 1.087301 4.296267 2.436995 0.000000 15 O 4.855749 4.930005 6.167957 5.820872 0.000000 16 S 5.264331 4.335989 6.091194 6.321222 1.720930 17 O 6.591493 5.230373 7.258867 7.661485 2.584502 18 H 4.185990 5.212357 5.825402 4.994406 2.078644 19 H 4.710668 2.987965 4.989213 5.761785 2.886954 16 17 18 19 16 S 0.000000 17 O 1.463658 0.000000 18 H 2.790571 4.080858 0.000000 19 H 2.456718 2.834958 4.303847 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331810 1.738573 -0.039863 2 6 0 -0.790513 0.726181 0.013485 3 6 0 -0.596661 -0.644974 0.076948 4 6 0 0.749690 -1.274299 0.267459 5 1 0 -2.236078 2.327455 -0.039940 6 1 0 0.124803 2.619172 0.593774 7 6 0 -2.109773 1.246494 -0.030938 8 6 0 -1.719323 -1.514705 0.026282 9 1 0 0.837350 -2.258064 -0.224928 10 6 0 -2.995178 -1.000095 -0.045771 11 6 0 -3.194104 0.397414 -0.060985 12 1 0 -1.537624 -2.586802 0.052091 13 1 0 -3.871646 -1.642614 -0.088109 14 1 0 -4.215114 0.770054 -0.091021 15 8 0 1.558534 1.224265 0.493136 16 16 0 2.028643 -0.163962 -0.408762 17 8 0 3.314002 -0.633571 0.110482 18 1 0 0.503037 2.073081 -1.083631 19 1 0 0.901004 -1.451972 1.353317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4490833 0.6824797 0.5498768 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7535805969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000835 0.000666 -0.003299 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.694944124951E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005484309 0.006904030 0.001080632 2 6 0.008112954 -0.010531304 -0.001170731 3 6 -0.008995826 0.010906552 0.002124955 4 6 0.008081189 -0.003591058 -0.002002348 5 1 0.002369564 0.000331737 -0.000226831 6 1 -0.000677701 -0.001990037 0.002367434 7 6 -0.007375671 -0.005907723 -0.001741462 8 6 -0.008536176 -0.002985097 0.000099391 9 1 -0.000029811 0.000513588 0.001044261 10 6 0.007630332 -0.001011112 -0.000620957 11 6 0.003536684 0.007389984 0.000795627 12 1 0.001576665 0.001864035 0.000361537 13 1 -0.001425772 0.002300475 0.000349142 14 1 0.001087425 -0.002364859 -0.000352955 15 8 0.004619174 -0.004497246 0.000899179 16 16 -0.005530747 0.005511936 -0.004380086 17 8 0.001980607 -0.002046463 0.001543136 18 1 0.001321568 -0.001104317 0.000031532 19 1 -0.002260150 0.000306880 -0.000201456 ------------------------------------------------------------------- Cartesian Forces: Max 0.010906552 RMS 0.004238380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009729971 RMS 0.001920133 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.29D-02 DEPred=-1.32D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1884D+00 Trust test= 9.75D-01 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00708 0.00810 0.00883 0.01163 Eigenvalues --- 0.01215 0.01508 0.01531 0.01734 0.02098 Eigenvalues --- 0.02600 0.04957 0.05775 0.06093 0.06876 Eigenvalues --- 0.07214 0.09459 0.10858 0.11590 0.11925 Eigenvalues --- 0.14336 0.15998 0.16000 0.16000 0.16186 Eigenvalues --- 0.19103 0.20140 0.21999 0.22462 0.23994 Eigenvalues --- 0.24610 0.26100 0.27602 0.27849 0.28234 Eigenvalues --- 0.28832 0.29606 0.36273 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37416 Eigenvalues --- 0.38849 0.39420 0.48123 0.51514 0.63510 Eigenvalues --- 0.87627 RFO step: Lambda=-1.95496171D-03 EMin= 5.43318673D-03 Quartic linear search produced a step of 0.18154. Iteration 1 RMS(Cart)= 0.04525850 RMS(Int)= 0.00123185 Iteration 2 RMS(Cart)= 0.00142892 RMS(Int)= 0.00030505 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00030505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85805 -0.00123 -0.00616 -0.00431 -0.01087 2.84718 R2 2.08710 0.00238 0.00703 0.00387 0.01090 2.09800 R3 2.70795 -0.00350 -0.00045 -0.00951 -0.00994 2.69802 R4 2.09637 0.00024 0.00743 -0.00271 0.00472 2.10110 R5 2.61962 0.00973 0.00866 0.01459 0.02274 2.64236 R6 2.68124 -0.00101 -0.01738 0.00141 -0.01606 2.66519 R7 2.83144 -0.00396 -0.00304 -0.01750 -0.02056 2.81088 R8 2.68538 -0.00075 -0.01671 0.00201 -0.01474 2.67065 R9 2.08549 0.00003 0.00618 -0.00270 0.00348 2.08897 R10 3.44627 0.00046 0.01282 -0.00489 0.00833 3.45460 R11 2.09883 0.00027 0.00733 -0.00237 0.00496 2.10379 R12 2.05669 0.00083 0.00446 -0.00005 0.00441 2.06110 R13 2.60317 0.00722 0.00886 0.00886 0.01776 2.62093 R14 2.60331 0.00686 0.00900 0.00796 0.01705 2.62036 R15 2.05544 0.00081 0.00425 0.00003 0.00428 2.05972 R16 2.66769 0.00118 -0.01907 0.01116 -0.00777 2.65992 R17 2.05522 0.00118 0.00419 0.00125 0.00544 2.06066 R18 2.05470 0.00104 0.00415 0.00081 0.00496 2.05966 R19 3.25209 0.00379 0.01333 0.00502 0.01859 3.27067 R20 2.76591 -0.00126 -0.00133 -0.00098 -0.00231 2.76360 A1 1.95454 0.00037 0.00765 -0.00444 0.00360 1.95814 A2 1.96264 0.00247 0.00035 0.02005 0.01983 1.98247 A3 1.92791 -0.00036 0.00494 -0.00227 0.00223 1.93014 A4 1.80619 -0.00218 -0.01225 -0.01743 -0.02949 1.77670 A5 1.90531 -0.00021 -0.00259 -0.00524 -0.00804 1.89727 A6 1.90292 -0.00022 0.00114 0.00844 0.00947 1.91239 A7 2.16512 -0.00227 -0.00323 -0.00647 -0.01052 2.15460 A8 2.03019 0.00233 0.00175 0.00674 0.00918 2.03937 A9 2.08769 -0.00006 0.00145 -0.00058 0.00083 2.08852 A10 2.14948 -0.00134 0.00138 -0.00466 -0.00372 2.14576 A11 2.08664 -0.00056 -0.00142 -0.00068 -0.00229 2.08434 A12 2.04582 0.00189 -0.00011 0.00637 0.00671 2.05253 A13 1.97040 -0.00030 0.00517 -0.00691 -0.00181 1.96859 A14 1.90424 0.00218 0.00349 0.00962 0.01337 1.91761 A15 1.89012 0.00047 0.00083 0.01464 0.01538 1.90550 A16 1.89820 -0.00069 -0.00451 0.00426 -0.00034 1.89786 A17 1.85749 -0.00060 -0.00618 -0.01027 -0.01649 1.84100 A18 1.94376 -0.00117 0.00125 -0.01230 -0.01147 1.93229 A19 2.06279 0.00210 -0.00063 0.01477 0.01429 2.07709 A20 2.10197 0.00042 -0.00039 0.00313 0.00243 2.10440 A21 2.11842 -0.00252 0.00102 -0.01790 -0.01673 2.10169 A22 2.10007 0.00062 0.00033 0.00314 0.00327 2.10334 A23 2.06059 0.00207 -0.00138 0.01549 0.01421 2.07479 A24 2.12251 -0.00268 0.00105 -0.01867 -0.01753 2.10498 A25 2.09540 -0.00010 0.00068 -0.00169 -0.00103 2.09437 A26 2.12670 -0.00247 0.00140 -0.01774 -0.01633 2.11037 A27 2.06107 0.00257 -0.00209 0.01943 0.01735 2.07842 A28 2.09328 -0.00028 -0.00009 -0.00182 -0.00198 2.09129 A29 2.12765 -0.00233 0.00184 -0.01735 -0.01549 2.11216 A30 2.06224 0.00261 -0.00175 0.01921 0.01748 2.07973 A31 1.90545 0.00017 0.00654 0.01197 0.01860 1.92405 A32 1.67622 -0.00098 -0.01414 -0.01014 -0.02458 1.65164 A33 1.86396 0.00119 -0.00693 0.00581 -0.00252 1.86144 A34 1.88893 -0.00207 -0.00885 -0.02548 -0.03535 1.85358 D1 -2.42428 0.00126 0.01705 0.07590 0.09295 -2.33133 D2 0.73831 0.00100 0.01902 0.09328 0.11239 0.85070 D3 -0.39902 0.00035 0.00693 0.06404 0.07089 -0.32813 D4 2.76357 0.00009 0.00891 0.08142 0.09033 2.85390 D5 1.73123 0.00153 0.01207 0.08729 0.09918 1.83041 D6 -1.38937 0.00127 0.01404 0.10467 0.11863 -1.27074 D7 1.03693 0.00014 0.00368 -0.04238 -0.03917 0.99776 D8 -3.13365 0.00052 0.00534 -0.04805 -0.04318 3.10636 D9 -1.10742 -0.00091 -0.00359 -0.05910 -0.06299 -1.17041 D10 0.13405 -0.00074 -0.00247 -0.03798 -0.04040 0.09365 D11 -3.06288 -0.00094 -0.00682 -0.01494 -0.02173 -3.08461 D12 -3.02919 -0.00045 -0.00450 -0.05582 -0.06027 -3.08946 D13 0.05707 -0.00065 -0.00885 -0.03277 -0.04161 0.01546 D14 -0.06230 0.00047 0.00293 0.01302 0.01573 -0.04656 D15 3.07979 0.00060 0.00383 0.00743 0.01100 3.09079 D16 3.09931 0.00026 0.00484 0.02966 0.03456 3.13386 D17 -0.04180 0.00038 0.00574 0.02408 0.02983 -0.01197 D18 -2.59689 -0.00126 -0.00710 -0.01725 -0.02436 -2.62125 D19 -0.48424 -0.00081 -0.00709 -0.00965 -0.01655 -0.50079 D20 1.63418 -0.00064 -0.00307 -0.00995 -0.01281 1.62137 D21 0.59883 -0.00099 -0.00282 -0.03960 -0.04244 0.55638 D22 2.71148 -0.00054 -0.00282 -0.03200 -0.03463 2.67684 D23 -1.45328 -0.00037 0.00121 -0.03230 -0.03090 -1.48418 D24 -0.03318 0.00052 0.00638 0.01967 0.02591 -0.00728 D25 3.11458 0.00045 0.00638 0.02663 0.03295 -3.13566 D26 3.05632 0.00024 0.00231 0.04103 0.04327 3.09959 D27 -0.07910 0.00016 0.00232 0.04800 0.05031 -0.02879 D28 0.94280 0.00059 0.00297 0.01835 0.02104 0.96383 D29 2.88240 -0.00170 -0.01473 -0.01127 -0.02580 2.85660 D30 3.09892 0.00116 0.00874 0.01867 0.02718 3.12610 D31 -1.24467 -0.00113 -0.00895 -0.01095 -0.01966 -1.26433 D32 -1.14269 -0.00067 -0.00099 0.00161 0.00046 -1.14223 D33 0.79691 -0.00297 -0.01868 -0.02801 -0.04637 0.75053 D34 0.00150 0.00007 0.00025 -0.00161 -0.00146 0.00005 D35 3.13705 0.00000 -0.00079 0.00594 0.00501 -3.14112 D36 -3.13958 0.00020 0.00118 -0.00738 -0.00626 3.13734 D37 -0.00403 0.00012 0.00014 0.00017 0.00020 -0.00383 D38 -0.00711 -0.00006 -0.00025 0.00280 0.00247 -0.00464 D39 3.13896 -0.00006 -0.00041 0.00595 0.00542 -3.13880 D40 3.12809 0.00003 -0.00027 -0.00429 -0.00457 3.12351 D41 -0.00902 0.00004 -0.00043 -0.00114 -0.00163 -0.01065 D42 0.02284 -0.00018 -0.00284 -0.01170 -0.01458 0.00826 D43 -3.11294 -0.00010 -0.00184 -0.01885 -0.02081 -3.13375 D44 -3.12307 -0.00020 -0.00268 -0.01483 -0.01755 -3.14063 D45 0.02434 -0.00012 -0.00168 -0.02197 -0.02378 0.00055 D46 -1.26979 0.00070 -0.00282 0.01429 0.01163 -1.25816 D47 3.09484 0.00028 0.01386 0.01788 0.03055 3.12539 Item Value Threshold Converged? Maximum Force 0.009730 0.000450 NO RMS Force 0.001920 0.000300 NO Maximum Displacement 0.203048 0.001800 NO RMS Displacement 0.045305 0.001200 NO Predicted change in Energy=-1.377779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.020262 -2.111061 -0.216702 2 6 0 -4.333276 -0.777857 -0.072991 3 6 0 -5.020132 0.431578 0.070791 4 6 0 -6.498748 0.510212 0.212305 5 1 0 -2.399218 -1.727064 -0.243385 6 1 0 -4.573301 -2.886149 0.440595 7 6 0 -2.924443 -0.776940 -0.138513 8 6 0 -4.291500 1.641085 0.129534 9 1 0 -6.918828 1.447412 -0.196563 10 6 0 -2.906922 1.633253 0.054421 11 6 0 -2.216085 0.413813 -0.075800 12 1 0 -4.835573 2.578163 0.247345 13 1 0 -2.338026 2.562347 0.101673 14 1 0 -1.127364 0.422989 -0.126193 15 8 0 -6.378774 -2.103988 0.222396 16 16 0 -7.280720 -0.905090 -0.640557 17 8 0 -8.652808 -0.989039 -0.141518 18 1 0 -4.970994 -2.464814 -1.269625 19 1 0 -6.762975 0.513078 1.293769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506664 0.000000 3 C 2.558841 1.398276 0.000000 4 C 3.039908 2.535701 1.487452 0.000000 5 H 2.649157 2.161159 3.409931 4.692462 0.000000 6 H 1.110213 2.183181 3.368045 3.910847 2.556940 7 C 2.485648 1.410356 2.428216 3.815165 1.090686 8 C 3.837913 2.427765 1.413246 2.481465 3.881266 9 H 4.033323 3.413527 2.169894 1.105434 5.523256 10 C 4.308086 2.804313 2.431038 3.766611 3.411478 11 C 3.776009 2.429523 2.807933 4.293425 2.155220 12 H 4.715747 3.408487 2.161726 2.654016 4.971078 13 H 5.397823 3.894675 3.425613 4.640593 4.303703 14 H 4.645885 3.423847 3.897758 5.382745 2.500815 15 O 1.427729 2.455593 2.880622 2.616971 4.024411 16 S 2.596862 3.004288 2.720837 1.828095 4.966130 17 O 3.802628 4.325234 3.906349 2.648192 6.297812 18 H 1.111853 2.164357 3.191898 3.657995 2.865567 19 H 3.493520 3.072130 2.130685 1.113279 5.140375 6 7 8 9 10 6 H 0.000000 7 C 2.739135 0.000000 8 C 4.546650 2.790616 0.000000 9 H 4.968623 4.572332 2.654562 0.000000 10 C 4.832282 2.417966 1.386636 4.024042 0.000000 11 C 4.088139 1.386937 2.419857 4.816503 1.407569 12 H 5.474015 3.880466 1.089958 2.411556 2.156332 13 H 5.898935 3.398884 2.159991 4.723957 1.090455 14 H 4.811042 2.160897 3.400134 5.881789 2.159673 15 O 1.979676 3.718025 4.288462 3.616577 5.103816 16 S 3.524713 4.386983 4.001435 2.421231 5.104536 17 O 4.536546 5.732291 5.100199 2.990989 6.319020 18 H 1.805695 2.883869 4.390645 4.500114 4.775735 19 H 4.132472 4.295335 2.955678 1.765888 4.202371 11 12 13 14 15 11 C 0.000000 12 H 3.413290 0.000000 13 H 2.159298 2.501842 0.000000 14 H 1.089925 4.305242 2.468699 0.000000 15 O 4.874035 4.929972 6.173889 5.838187 0.000000 16 S 5.263932 4.347432 6.083112 6.316024 1.730766 17 O 6.588150 5.239029 7.248997 7.656785 2.558667 18 H 4.159475 5.267936 5.838264 4.941693 2.082827 19 H 4.749714 3.012384 5.020037 5.812445 2.853855 16 17 18 19 16 S 0.000000 17 O 1.462433 0.000000 18 H 2.857150 4.123869 0.000000 19 H 2.453748 2.808536 4.318568 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329417 1.737616 0.016699 2 6 0 -0.796068 0.736267 0.041577 3 6 0 -0.596496 -0.646013 0.109777 4 6 0 0.746561 -1.261889 0.281264 5 1 0 -2.250212 2.328428 -0.103663 6 1 0 0.157436 2.579372 0.719866 7 6 0 -2.106413 1.248207 -0.058497 8 6 0 -1.712188 -1.511951 0.058348 9 1 0 0.822863 -2.260208 -0.187269 10 6 0 -2.996304 -1.000033 -0.050023 11 6 0 -3.196685 0.392152 -0.104042 12 1 0 -1.546795 -2.587642 0.117869 13 1 0 -3.862009 -1.662025 -0.087634 14 1 0 -4.212343 0.779876 -0.181781 15 8 0 1.571165 1.213209 0.487304 16 16 0 2.025752 -0.174404 -0.441907 17 8 0 3.309758 -0.622744 0.095709 18 1 0 0.463336 2.149959 -1.007145 19 1 0 0.937351 -1.427142 1.365552 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4439750 0.6817378 0.5505061 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7095358315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000091 -0.000449 0.000092 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.711554609562E-01 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003681490 0.000198416 0.001298051 2 6 0.002994990 -0.002514182 -0.002116944 3 6 -0.000988430 0.003808846 0.000739930 4 6 -0.000565674 -0.001736105 -0.001568240 5 1 0.000825750 0.000869212 0.000248514 6 1 0.000927621 -0.000368149 0.000928685 7 6 -0.001942809 -0.002330019 -0.000761555 8 6 -0.002392846 -0.000463750 0.000553953 9 1 0.000051460 0.000125229 0.000775404 10 6 0.004619261 -0.001592849 -0.000060678 11 6 0.001084628 0.004847221 0.000220171 12 1 0.001262162 0.000343648 -0.000292965 13 1 -0.001281083 0.000035607 -0.000036027 14 1 -0.000698810 -0.001129209 0.000024299 15 8 0.000803651 -0.001482467 -0.002652772 16 16 0.000276166 0.003192754 0.002228414 17 8 -0.000055709 -0.001273337 0.000061309 18 1 -0.000046787 -0.000147190 0.001218838 19 1 -0.001192051 -0.000383677 -0.000808386 ------------------------------------------------------------------- Cartesian Forces: Max 0.004847221 RMS 0.001681495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003420661 RMS 0.000894009 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.66D-03 DEPred=-1.38D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 1.4270D+00 9.6624D-01 Trust test= 1.21D+00 RLast= 3.22D-01 DXMaxT set to 9.66D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00520 0.00698 0.00743 0.00885 0.01142 Eigenvalues --- 0.01216 0.01485 0.01509 0.01705 0.02088 Eigenvalues --- 0.02471 0.04598 0.05621 0.06122 0.06786 Eigenvalues --- 0.07126 0.09511 0.11332 0.11949 0.12102 Eigenvalues --- 0.14398 0.14683 0.16000 0.16000 0.16008 Eigenvalues --- 0.18873 0.20065 0.21999 0.22359 0.23989 Eigenvalues --- 0.24646 0.26078 0.27584 0.27858 0.28433 Eigenvalues --- 0.29483 0.31674 0.36372 0.37221 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37321 0.37532 Eigenvalues --- 0.38859 0.39200 0.48058 0.51520 0.60244 Eigenvalues --- 0.87668 RFO step: Lambda=-7.20711890D-04 EMin= 5.20055694D-03 Quartic linear search produced a step of 0.41609. Iteration 1 RMS(Cart)= 0.03683556 RMS(Int)= 0.00103903 Iteration 2 RMS(Cart)= 0.00124982 RMS(Int)= 0.00033469 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00033469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84718 0.00125 -0.00452 0.00695 0.00204 2.84922 R2 2.09800 0.00118 0.00453 0.00412 0.00865 2.10665 R3 2.69802 -0.00176 -0.00413 -0.00391 -0.00824 2.68978 R4 2.10110 -0.00111 0.00197 -0.00337 -0.00141 2.09969 R5 2.64236 0.00342 0.00946 0.00546 0.01460 2.65696 R6 2.66519 0.00028 -0.00668 -0.00202 -0.00878 2.65641 R7 2.81088 0.00186 -0.00856 0.00778 -0.00058 2.81030 R8 2.67065 0.00076 -0.00613 0.00015 -0.00604 2.66460 R9 2.08897 -0.00020 0.00145 0.00004 0.00149 2.09046 R10 3.45460 -0.00128 0.00346 -0.00641 -0.00258 3.45202 R11 2.10379 -0.00050 0.00206 -0.00100 0.00106 2.10485 R12 2.06110 -0.00038 0.00183 -0.00158 0.00026 2.06135 R13 2.62093 0.00234 0.00739 0.00350 0.01095 2.63188 R14 2.62036 0.00234 0.00709 0.00359 0.01076 2.63112 R15 2.05972 -0.00037 0.00178 -0.00150 0.00028 2.06000 R16 2.65992 -0.00208 -0.00323 -0.01529 -0.01838 2.64154 R17 2.06066 -0.00064 0.00226 -0.00268 -0.00042 2.06024 R18 2.05966 -0.00071 0.00206 -0.00289 -0.00083 2.05883 R19 3.27067 0.00003 0.00773 0.00099 0.00883 3.27951 R20 2.76360 0.00015 -0.00096 0.00038 -0.00058 2.76301 A1 1.95814 -0.00045 0.00150 -0.00762 -0.00547 1.95267 A2 1.98247 0.00127 0.00825 0.01466 0.02126 2.00372 A3 1.93014 -0.00036 0.00093 -0.00285 -0.00193 1.92821 A4 1.77670 0.00022 -0.01227 0.00581 -0.00596 1.77073 A5 1.89727 0.00008 -0.00335 -0.00266 -0.00614 1.89112 A6 1.91239 -0.00077 0.00394 -0.00742 -0.00310 1.90929 A7 2.15460 -0.00072 -0.00438 0.00275 -0.00324 2.15135 A8 2.03937 0.00113 0.00382 0.00161 0.00612 2.04550 A9 2.08852 -0.00040 0.00035 -0.00262 -0.00218 2.08634 A10 2.14576 -0.00117 -0.00155 -0.00433 -0.00663 2.13913 A11 2.08434 -0.00091 -0.00095 -0.00414 -0.00507 2.07927 A12 2.05253 0.00208 0.00279 0.00866 0.01204 2.06457 A13 1.96859 -0.00009 -0.00075 0.00089 0.00017 1.96877 A14 1.91761 0.00055 0.00556 -0.00216 0.00322 1.92082 A15 1.90550 0.00072 0.00640 0.01115 0.01763 1.92313 A16 1.89786 0.00019 -0.00014 0.00625 0.00626 1.90412 A17 1.84100 -0.00030 -0.00686 -0.00502 -0.01194 1.82905 A18 1.93229 -0.00114 -0.00477 -0.01162 -0.01658 1.91570 A19 2.07709 0.00094 0.00595 0.00554 0.01153 2.08861 A20 2.10440 0.00048 0.00101 0.00311 0.00387 2.10827 A21 2.10169 -0.00142 -0.00696 -0.00857 -0.01548 2.08621 A22 2.10334 0.00056 0.00136 0.00311 0.00428 2.10761 A23 2.07479 0.00102 0.00591 0.00658 0.01255 2.08734 A24 2.10498 -0.00158 -0.00729 -0.00952 -0.01675 2.08823 A25 2.09437 0.00016 -0.00043 0.00019 -0.00023 2.09414 A26 2.11037 -0.00122 -0.00679 -0.00660 -0.01343 2.09694 A27 2.07842 0.00106 0.00722 0.00649 0.01368 2.09210 A28 2.09129 0.00012 -0.00083 0.00016 -0.00066 2.09064 A29 2.11216 -0.00121 -0.00644 -0.00681 -0.01327 2.09889 A30 2.07973 0.00110 0.00727 0.00666 0.01392 2.09365 A31 1.92405 0.00044 0.00774 0.01420 0.02088 1.94492 A32 1.65164 0.00092 -0.01023 0.00418 -0.00669 1.64496 A33 1.86144 0.00148 -0.00105 0.01145 0.01025 1.87169 A34 1.85358 -0.00096 -0.01471 -0.01015 -0.02479 1.82879 D1 -2.33133 -0.00002 0.03867 0.06445 0.10322 -2.22811 D2 0.85070 -0.00036 0.04676 0.01428 0.06117 0.91188 D3 -0.32813 0.00079 0.02950 0.07628 0.10577 -0.22236 D4 2.85390 0.00045 0.03759 0.02610 0.06373 2.91763 D5 1.83041 0.00045 0.04127 0.07516 0.11615 1.94655 D6 -1.27074 0.00011 0.04936 0.02498 0.07410 -1.19664 D7 0.99776 -0.00119 -0.01630 -0.06102 -0.07794 0.91983 D8 3.10636 -0.00095 -0.01796 -0.05912 -0.07761 3.02875 D9 -1.17041 -0.00105 -0.02621 -0.06223 -0.08864 -1.25905 D10 0.09365 -0.00051 -0.01681 -0.04316 -0.05973 0.03392 D11 -3.08461 -0.00054 -0.00904 -0.03678 -0.04568 -3.13029 D12 -3.08946 -0.00013 -0.02508 0.00846 -0.01657 -3.10604 D13 0.01546 -0.00016 -0.01731 0.01484 -0.00252 0.01294 D14 -0.04656 0.00017 0.00655 0.02216 0.02852 -0.01804 D15 3.09079 0.00040 0.00458 0.04302 0.04753 3.13832 D16 3.13386 -0.00015 0.01438 -0.02615 -0.01185 3.12201 D17 -0.01197 0.00008 0.01241 -0.00529 0.00716 -0.00481 D18 -2.62125 -0.00049 -0.01014 -0.01064 -0.02066 -2.64191 D19 -0.50079 0.00008 -0.00689 -0.00357 -0.01019 -0.51097 D20 1.62137 -0.00053 -0.00533 -0.01218 -0.01737 1.60400 D21 0.55638 -0.00041 -0.01766 -0.01667 -0.03427 0.52212 D22 2.67684 0.00016 -0.01441 -0.00960 -0.02379 2.65305 D23 -1.48418 -0.00045 -0.01286 -0.01820 -0.03098 -1.51516 D24 -0.00728 0.00011 0.01078 -0.01313 -0.00236 -0.00964 D25 -3.13566 -0.00005 0.01371 -0.02809 -0.01446 3.13306 D26 3.09959 0.00002 0.01800 -0.00734 0.01072 3.11031 D27 -0.02879 -0.00014 0.02093 -0.02231 -0.00138 -0.03017 D28 0.96383 0.00001 0.00875 0.01474 0.02340 0.98724 D29 2.85660 -0.00042 -0.01073 0.00753 -0.00336 2.85324 D30 3.12610 0.00038 0.01131 0.01859 0.02994 -3.12715 D31 -1.26433 -0.00005 -0.00818 0.01138 0.00318 -1.26115 D32 -1.14223 -0.00051 0.00019 0.00972 0.01006 -1.13217 D33 0.75053 -0.00094 -0.01929 0.00251 -0.01670 0.73383 D34 0.00005 0.00002 -0.00061 -0.00633 -0.00696 -0.00691 D35 -3.14112 -0.00009 0.00208 -0.01325 -0.01114 3.13092 D36 3.13734 0.00026 -0.00261 0.01486 0.01209 -3.13375 D37 -0.00383 0.00014 0.00008 0.00794 0.00791 0.00408 D38 -0.00464 0.00000 0.00103 0.00156 0.00261 -0.00203 D39 -3.13880 -0.00010 0.00225 -0.01074 -0.00842 3.13596 D40 3.12351 0.00018 -0.00190 0.01691 0.01494 3.13846 D41 -0.01065 0.00008 -0.00068 0.00461 0.00391 -0.00674 D42 0.00826 -0.00006 -0.00607 0.00819 0.00206 0.01032 D43 -3.13375 0.00006 -0.00866 0.01497 0.00622 -3.12753 D44 -3.14063 0.00003 -0.00730 0.02021 0.01294 -3.12768 D45 0.00055 0.00014 -0.00990 0.02700 0.01711 0.01766 D46 -1.25816 0.00065 0.00484 0.01724 0.02242 -1.23573 D47 3.12539 -0.00104 0.01271 0.00561 0.01817 -3.13963 Item Value Threshold Converged? Maximum Force 0.003421 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.168043 0.001800 NO RMS Displacement 0.036953 0.001200 NO Predicted change in Energy=-5.403854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.024917 -2.111491 -0.191335 2 6 0 -4.333072 -0.775505 -0.092458 3 6 0 -5.021294 0.438556 0.078567 4 6 0 -6.500119 0.507316 0.219824 5 1 0 -2.392668 -1.713292 -0.290680 6 1 0 -4.605174 -2.851049 0.529519 7 6 0 -2.929881 -0.770826 -0.176435 8 6 0 -4.286865 1.640314 0.146572 9 1 0 -6.922160 1.460934 -0.149256 10 6 0 -2.897390 1.631637 0.057905 11 6 0 -2.214845 0.421763 -0.097981 12 1 0 -4.813342 2.586708 0.271029 13 1 0 -2.339811 2.567243 0.106405 14 1 0 -1.126833 0.414234 -0.154118 15 8 0 -6.398569 -2.101645 0.181445 16 16 0 -7.280312 -0.878898 -0.678308 17 8 0 -8.653015 -0.994804 -0.188349 18 1 0 -4.923936 -2.526568 -1.217041 19 1 0 -6.785747 0.467303 1.295675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507741 0.000000 3 C 2.564293 1.406002 0.000000 4 C 3.033715 2.537567 1.487147 0.000000 5 H 2.664051 2.164233 3.417084 4.697113 0.000000 6 H 1.114792 2.183753 3.346343 3.868507 2.619619 7 C 2.487324 1.405709 2.429329 3.812777 1.090821 8 C 3.838612 2.428055 1.410048 2.487478 3.876318 9 H 4.045185 3.421734 2.170357 1.106221 5.532812 10 C 4.312714 2.806800 2.436152 3.777562 3.400707 11 C 3.784520 2.433180 2.812046 4.297894 2.151096 12 H 4.725634 3.415737 2.166759 2.678005 4.966405 13 H 5.402684 3.896999 3.423805 4.643741 4.299239 14 H 4.644969 3.420417 3.901482 5.387087 2.479386 15 O 1.423370 2.469807 2.891381 2.611218 4.052279 16 S 2.615958 3.006682 2.722445 1.826728 4.973483 17 O 3.796063 4.326568 3.913459 2.656677 6.302273 18 H 1.111107 2.163337 3.237289 3.708556 2.815472 19 H 3.458598 3.080114 2.143706 1.113840 5.154673 6 7 8 9 10 6 H 0.000000 7 C 2.762663 0.000000 8 C 4.518884 2.785558 0.000000 9 H 4.941898 4.573815 2.657907 0.000000 10 C 4.820106 2.414084 1.392328 4.033711 0.000000 11 C 4.101064 1.392731 2.416182 4.820924 1.397842 12 H 5.447876 3.875653 1.090105 2.427162 2.151384 13 H 5.888021 3.401601 2.156810 4.720932 1.090232 14 H 4.819574 2.157742 3.402865 5.889093 2.159143 15 O 1.974596 3.732419 4.296832 3.616003 5.119659 16 S 3.536183 4.380617 3.998448 2.425487 5.104391 17 O 4.510653 5.727527 5.110703 3.004669 6.331354 18 H 1.804818 2.853375 4.430373 4.586201 4.798234 19 H 4.043928 4.309034 2.990118 1.758902 4.243473 11 12 13 14 15 11 C 0.000000 12 H 3.402255 0.000000 13 H 2.158814 2.479080 0.000000 14 H 1.089486 4.300086 2.484882 0.000000 15 O 4.893793 4.949911 6.186894 5.850936 0.000000 16 S 5.261887 4.358625 6.074555 6.309697 1.735441 17 O 6.592788 5.270801 7.254764 7.657022 2.538576 18 H 4.157418 5.326554 5.863116 4.918955 2.076263 19 H 4.778859 3.071182 5.058701 5.841920 2.826819 16 17 18 19 16 S 0.000000 17 O 1.462124 0.000000 18 H 2.925331 4.160593 0.000000 19 H 2.439972 2.797638 4.329359 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331597 1.739096 0.064436 2 6 0 -0.796680 0.739372 0.035699 3 6 0 -0.598784 -0.649647 0.126833 4 6 0 0.747448 -1.256509 0.302852 5 1 0 -2.259214 2.324999 -0.139479 6 1 0 0.165279 2.531309 0.830920 7 6 0 -2.101820 1.246863 -0.087104 8 6 0 -1.717050 -1.507106 0.077026 9 1 0 0.820023 -2.271764 -0.130411 10 6 0 -3.004368 -0.991832 -0.048990 11 6 0 -3.199300 0.390251 -0.125223 12 1 0 -1.571630 -2.585692 0.138962 13 1 0 -3.861494 -1.664222 -0.091801 14 1 0 -4.207788 0.793543 -0.210595 15 8 0 1.588149 1.209811 0.472994 16 16 0 2.019935 -0.189522 -0.458233 17 8 0 3.314151 -0.609160 0.077227 18 1 0 0.442256 2.228953 -0.926701 19 1 0 0.968959 -1.392906 1.385888 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4431313 0.6797470 0.5499492 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5473554302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000394 -0.000452 0.000572 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.717068590087E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412215 -0.000998476 0.000329843 2 6 -0.000609445 -0.000108308 0.001520327 3 6 0.001004020 0.001266444 -0.000277315 4 6 -0.001859893 -0.000404390 -0.000872584 5 1 -0.000237287 0.000347116 -0.000359681 6 1 0.000739794 0.000992593 0.000013981 7 6 -0.000217051 -0.001588588 0.000471666 8 6 -0.001938734 -0.000251139 -0.000593545 9 1 0.000454814 -0.000207183 0.000339845 10 6 -0.000002999 0.002403691 -0.000235242 11 6 0.002049868 -0.001137677 -0.000453425 12 1 0.000157050 -0.000484319 0.000261986 13 1 -0.000398030 -0.000196535 0.000417548 14 1 -0.000332018 -0.000269981 -0.000209149 15 8 -0.000607648 0.000555642 -0.003046547 16 16 0.002616426 0.000273699 0.002794175 17 8 -0.000376852 -0.000087070 -0.000239080 18 1 -0.000617032 -0.000005669 0.000592148 19 1 0.000587233 -0.000099849 -0.000454952 ------------------------------------------------------------------- Cartesian Forces: Max 0.003046547 RMS 0.001016211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002579167 RMS 0.000531379 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -5.51D-04 DEPred=-5.40D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 1.6250D+00 9.0527D-01 Trust test= 1.02D+00 RLast= 3.02D-01 DXMaxT set to 9.66D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00345 0.00663 0.00867 0.00891 0.01159 Eigenvalues --- 0.01203 0.01473 0.01490 0.01711 0.02081 Eigenvalues --- 0.02366 0.04616 0.05499 0.06493 0.06796 Eigenvalues --- 0.07231 0.09776 0.11397 0.12053 0.12327 Eigenvalues --- 0.14426 0.14880 0.15999 0.16000 0.16059 Eigenvalues --- 0.19133 0.20644 0.22000 0.22421 0.24001 Eigenvalues --- 0.24656 0.26107 0.27805 0.28168 0.29033 Eigenvalues --- 0.29617 0.32366 0.36558 0.37137 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37322 0.37456 Eigenvalues --- 0.38861 0.39321 0.48403 0.51517 0.58925 Eigenvalues --- 0.87684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.53062995D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09817 -0.09817 Iteration 1 RMS(Cart)= 0.04337773 RMS(Int)= 0.00095745 Iteration 2 RMS(Cart)= 0.00120508 RMS(Int)= 0.00016957 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00016957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84922 -0.00023 0.00020 0.00042 0.00052 2.84974 R2 2.10665 -0.00037 0.00085 0.00139 0.00224 2.10889 R3 2.68978 -0.00104 -0.00081 -0.00444 -0.00537 2.68441 R4 2.09969 -0.00060 -0.00014 -0.00231 -0.00245 2.09724 R5 2.65696 0.00019 0.00143 0.00428 0.00567 2.66263 R6 2.65641 -0.00002 -0.00086 -0.00294 -0.00381 2.65260 R7 2.81030 -0.00012 -0.00006 -0.00320 -0.00315 2.80715 R8 2.66460 -0.00111 -0.00059 -0.00657 -0.00721 2.65739 R9 2.09046 -0.00047 0.00015 -0.00109 -0.00095 2.08951 R10 3.45202 -0.00133 -0.00025 -0.00700 -0.00720 3.44481 R11 2.10485 -0.00059 0.00010 -0.00155 -0.00145 2.10341 R12 2.06135 -0.00038 0.00003 -0.00113 -0.00110 2.06025 R13 2.63188 0.00088 0.00107 0.00502 0.00614 2.63802 R14 2.63112 0.00090 0.00106 0.00485 0.00591 2.63703 R15 2.06000 -0.00047 0.00003 -0.00137 -0.00134 2.05866 R16 2.64154 0.00258 -0.00180 0.00504 0.00329 2.64483 R17 2.06024 -0.00035 -0.00004 -0.00118 -0.00122 2.05902 R18 2.05883 -0.00032 -0.00008 -0.00121 -0.00129 2.05754 R19 3.27951 -0.00182 0.00087 -0.00165 -0.00075 3.27875 R20 2.76301 0.00028 -0.00006 0.00018 0.00013 2.76314 A1 1.95267 -0.00077 -0.00054 -0.01040 -0.01074 1.94192 A2 2.00372 -0.00006 0.00209 0.01078 0.01209 2.01581 A3 1.92821 0.00025 -0.00019 0.00104 0.00101 1.92922 A4 1.77073 0.00098 -0.00059 0.00528 0.00500 1.77573 A5 1.89112 0.00027 -0.00060 0.00045 -0.00022 1.89090 A6 1.90929 -0.00062 -0.00030 -0.00747 -0.00756 1.90172 A7 2.15135 0.00039 -0.00032 0.00250 0.00145 2.15281 A8 2.04550 -0.00069 0.00060 -0.00216 -0.00137 2.04413 A9 2.08634 0.00030 -0.00021 -0.00029 -0.00059 2.08575 A10 2.13913 -0.00042 -0.00065 -0.00529 -0.00625 2.13288 A11 2.07927 0.00065 -0.00050 0.00200 0.00145 2.08072 A12 2.06457 -0.00023 0.00118 0.00352 0.00498 2.06955 A13 1.96877 -0.00018 0.00002 -0.00238 -0.00226 1.96650 A14 1.92082 -0.00043 0.00032 -0.00637 -0.00630 1.91452 A15 1.92313 -0.00012 0.00173 0.00474 0.00653 1.92965 A16 1.90412 0.00045 0.00061 0.00652 0.00727 1.91139 A17 1.82905 0.00004 -0.00117 -0.00170 -0.00290 1.82616 A18 1.91570 0.00028 -0.00163 -0.00046 -0.00207 1.91363 A19 2.08861 0.00006 0.00113 0.00364 0.00470 2.09331 A20 2.10827 -0.00019 0.00038 0.00080 0.00098 2.10925 A21 2.08621 0.00013 -0.00152 -0.00406 -0.00566 2.08055 A22 2.10761 -0.00005 0.00042 0.00084 0.00107 2.10868 A23 2.08734 -0.00008 0.00123 0.00331 0.00459 2.09193 A24 2.08823 0.00013 -0.00164 -0.00416 -0.00576 2.08247 A25 2.09414 -0.00032 -0.00002 -0.00134 -0.00144 2.09270 A26 2.09694 -0.00013 -0.00132 -0.00555 -0.00687 2.09007 A27 2.09210 0.00045 0.00134 0.00693 0.00828 2.10038 A28 2.09064 -0.00039 -0.00006 -0.00152 -0.00160 2.08903 A29 2.09889 -0.00011 -0.00130 -0.00556 -0.00685 2.09204 A30 2.09365 0.00050 0.00137 0.00707 0.00845 2.10209 A31 1.94492 0.00009 0.00205 0.01255 0.01386 1.95878 A32 1.64496 0.00104 -0.00066 0.00433 0.00329 1.64824 A33 1.87169 0.00030 0.00101 0.00654 0.00777 1.87946 A34 1.82879 -0.00021 -0.00243 -0.00841 -0.01076 1.81803 D1 -2.22811 -0.00042 0.01013 0.04453 0.05477 -2.17334 D2 0.91188 -0.00001 0.00601 0.08451 0.09066 1.00254 D3 -0.22236 0.00025 0.01038 0.05115 0.06158 -0.16078 D4 2.91763 0.00067 0.00626 0.09113 0.09747 3.01510 D5 1.94655 -0.00042 0.01140 0.05024 0.06155 2.00810 D6 -1.19664 -0.00001 0.00727 0.09023 0.09744 -1.09920 D7 0.91983 -0.00086 -0.00765 -0.05796 -0.06577 0.85405 D8 3.02875 -0.00118 -0.00762 -0.06160 -0.06928 2.95947 D9 -1.25905 -0.00065 -0.00870 -0.06142 -0.07005 -1.32910 D10 0.03392 0.00023 -0.00586 -0.00271 -0.00843 0.02549 D11 -3.13029 0.00030 -0.00448 0.00891 0.00453 -3.12576 D12 -3.10604 -0.00019 -0.00163 -0.04358 -0.04513 3.13202 D13 0.01294 -0.00013 -0.00025 -0.03197 -0.03218 -0.01924 D14 -0.01804 -0.00004 0.00280 0.00072 0.00357 -0.01448 D15 3.13832 -0.00038 0.00467 -0.02899 -0.02436 3.11396 D16 3.12201 0.00036 -0.00116 0.03915 0.03802 -3.12316 D17 -0.00481 0.00001 0.00070 0.00944 0.01009 0.00528 D18 -2.64191 -0.00010 -0.00203 -0.03408 -0.03606 -2.67796 D19 -0.51097 0.00004 -0.00100 -0.03195 -0.03282 -0.54380 D20 1.60400 0.00004 -0.00171 -0.03359 -0.03530 1.56870 D21 0.52212 -0.00018 -0.00336 -0.04559 -0.04889 0.47323 D22 2.65305 -0.00003 -0.00234 -0.04346 -0.04565 2.60740 D23 -1.51516 -0.00003 -0.00304 -0.04509 -0.04813 -1.56329 D24 -0.00964 0.00010 -0.00023 0.02581 0.02553 0.01590 D25 3.13306 0.00023 -0.00142 0.04134 0.03992 -3.11020 D26 3.11031 0.00016 0.00105 0.03681 0.03787 -3.13500 D27 -0.03017 0.00029 -0.00014 0.05235 0.05226 0.02208 D28 0.98724 0.00004 0.00230 0.02296 0.02521 1.01245 D29 2.85324 0.00024 -0.00033 0.01667 0.01628 2.86952 D30 -3.12715 -0.00017 0.00294 0.02014 0.02306 -3.10409 D31 -1.26115 0.00003 0.00031 0.01385 0.01414 -1.24701 D32 -1.13217 0.00028 0.00099 0.02146 0.02248 -1.10969 D33 0.73383 0.00047 -0.00164 0.01516 0.01355 0.74738 D34 -0.00691 0.00014 -0.00068 0.02001 0.01929 0.01238 D35 3.13092 0.00013 -0.00109 0.01811 0.01701 -3.13526 D36 -3.13375 -0.00020 0.00119 -0.00973 -0.00852 3.14091 D37 0.00408 -0.00021 0.00078 -0.01163 -0.01080 -0.00673 D38 -0.00203 0.00005 0.00026 0.00344 0.00372 0.00169 D39 3.13596 0.00015 -0.00083 0.01756 0.01671 -3.13051 D40 3.13846 -0.00008 0.00147 -0.01210 -0.01059 3.12787 D41 -0.00674 0.00003 0.00038 0.00202 0.00241 -0.00433 D42 0.01032 -0.00017 0.00020 -0.02640 -0.02616 -0.01584 D43 -3.12753 -0.00016 0.00061 -0.02448 -0.02383 3.13183 D44 -3.12768 -0.00028 0.00127 -0.04045 -0.03919 3.11631 D45 0.01766 -0.00027 0.00168 -0.03853 -0.03686 -0.01920 D46 -1.23573 0.00019 0.00220 0.02099 0.02351 -1.21222 D47 -3.13963 -0.00041 0.00178 0.01424 0.01623 -3.12339 Item Value Threshold Converged? Maximum Force 0.002579 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.175386 0.001800 NO RMS Displacement 0.043421 0.001200 NO Predicted change in Energy=-2.220612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.026151 -2.114046 -0.154531 2 6 0 -4.333374 -0.778017 -0.058581 3 6 0 -5.020766 0.440803 0.106539 4 6 0 -6.499516 0.504991 0.232327 5 1 0 -2.397769 -1.709135 -0.328619 6 1 0 -4.639638 -2.826393 0.612657 7 6 0 -2.935244 -0.771788 -0.183292 8 6 0 -4.287932 1.639488 0.166517 9 1 0 -6.914539 1.472127 -0.106825 10 6 0 -2.897717 1.634312 0.045782 11 6 0 -2.217947 0.425009 -0.139495 12 1 0 -4.806209 2.584775 0.323364 13 1 0 -2.346320 2.572197 0.105186 14 1 0 -1.134235 0.411725 -0.243824 15 8 0 -6.416830 -2.103935 0.134973 16 16 0 -7.256684 -0.850893 -0.722291 17 8 0 -8.644401 -0.983730 -0.281160 18 1 0 -4.869887 -2.562469 -1.157615 19 1 0 -6.804791 0.426908 1.299869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508018 0.000000 3 C 2.568159 1.409005 0.000000 4 C 3.029822 2.534346 1.485478 0.000000 5 H 2.665080 2.164825 3.419315 4.694822 0.000000 6 H 1.115979 2.177200 3.328060 3.834308 2.675862 7 C 2.484829 1.403695 2.429770 3.808798 1.090238 8 C 3.838887 2.428387 1.406232 2.486467 3.877003 9 H 4.053260 3.424600 2.166917 1.105721 5.529089 10 C 4.315152 2.809152 2.436286 3.779302 3.401289 11 C 3.785899 2.434923 2.813641 4.298428 2.150041 12 H 4.728179 3.417284 2.165563 2.683483 4.966220 13 H 5.404611 3.898607 3.419869 4.640964 4.303562 14 H 4.640528 3.418229 3.902399 5.387175 2.470174 15 O 1.420530 2.477158 2.902670 2.612051 4.064928 16 S 2.625487 2.998593 2.711967 1.822915 4.949809 17 O 3.792807 4.321668 3.912843 2.660919 6.288790 18 H 1.109811 2.163328 3.261977 3.741249 2.743498 19 H 3.425680 3.066779 2.146386 1.113075 5.161056 6 7 8 9 10 6 H 0.000000 7 C 2.785659 0.000000 8 C 4.501869 2.786823 0.000000 9 H 4.916309 4.569003 2.646089 0.000000 10 C 4.822190 2.417271 1.395457 4.022990 0.000000 11 C 4.123340 1.395979 2.419388 4.812016 1.399581 12 H 5.421455 3.876045 1.089395 2.422416 2.150064 13 H 5.887411 3.407680 2.154893 4.703586 1.089586 14 H 4.848382 2.155922 3.409044 5.878361 2.165285 15 O 1.977003 3.741304 4.306555 3.618618 5.134842 16 S 3.540285 4.355643 3.975609 2.427403 5.076098 17 O 4.498049 5.713928 5.104950 3.008995 6.323402 18 H 1.804587 2.810461 4.443922 4.643568 4.790677 19 H 3.967885 4.313934 3.014866 1.755937 4.277357 11 12 13 14 15 11 C 0.000000 12 H 3.402636 0.000000 13 H 2.164894 2.469578 0.000000 14 H 1.088803 4.304328 2.501719 0.000000 15 O 4.909329 4.961209 6.199689 5.863262 0.000000 16 S 5.230339 4.347647 6.042676 6.269570 1.735042 17 O 6.580572 5.275547 7.242907 7.638801 2.527864 18 H 4.122424 5.356443 5.858998 4.861680 2.067383 19 H 4.807380 3.099077 5.089940 5.876939 2.812945 16 17 18 19 16 S 0.000000 17 O 1.462191 0.000000 18 H 2.969141 4.184203 0.000000 19 H 2.434361 2.806015 4.326599 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334250 1.742039 0.114675 2 6 0 -0.794412 0.742648 0.076534 3 6 0 -0.599276 -0.649883 0.166405 4 6 0 0.748084 -1.250950 0.339573 5 1 0 -2.248990 2.324322 -0.186101 6 1 0 0.180161 2.495921 0.922962 7 6 0 -2.091842 1.249039 -0.098401 8 6 0 -1.713979 -1.504752 0.102183 9 1 0 0.810899 -2.279213 -0.062108 10 6 0 -3.000209 -0.990853 -0.067579 11 6 0 -3.190374 0.391343 -0.178028 12 1 0 -1.578280 -2.581225 0.200020 13 1 0 -3.852671 -1.668448 -0.104612 14 1 0 -4.189084 0.801193 -0.319782 15 8 0 1.608553 1.212732 0.452152 16 16 0 1.997772 -0.202130 -0.473616 17 8 0 3.310826 -0.606917 0.026424 18 1 0 0.411703 2.278972 -0.853511 19 1 0 0.993427 -1.355762 1.420200 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4273480 0.6823668 0.5522376 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5988989600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000769 -0.000751 0.000722 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.718662207282E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001443880 -0.000946274 0.001636462 2 6 -0.002042110 0.001397219 -0.001497467 3 6 0.001616221 -0.001793702 -0.000347763 4 6 -0.002352246 0.000236408 0.000744891 5 1 -0.000320410 -0.000172287 0.000620260 6 1 0.000179198 0.000793963 -0.000184352 7 6 0.001089766 0.000762896 -0.001077509 8 6 0.001331596 0.000759210 0.000616314 9 1 -0.000020268 -0.000058629 0.000030032 10 6 -0.000226481 -0.000682140 0.000524428 11 6 -0.000832786 -0.000179120 0.000750669 12 1 -0.000401228 -0.000160489 -0.000555953 13 1 0.000242847 -0.000470003 -0.000573329 14 1 -0.000247598 0.000492897 0.000173894 15 8 -0.001351597 0.000979041 -0.001942902 16 16 0.001877254 -0.001344530 0.001291669 17 8 -0.000260498 0.000476344 -0.000169094 18 1 -0.000485248 -0.000117942 -0.000210120 19 1 0.000759709 0.000027138 0.000169870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352246 RMS 0.000948678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570517 RMS 0.000426833 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.59D-04 DEPred=-2.22D-04 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 1.6250D+00 8.7002D-01 Trust test= 7.18D-01 RLast= 2.90D-01 DXMaxT set to 9.66D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00656 0.00893 0.01095 0.01185 Eigenvalues --- 0.01244 0.01475 0.01604 0.01706 0.02101 Eigenvalues --- 0.02422 0.04663 0.05467 0.06534 0.06836 Eigenvalues --- 0.07305 0.09807 0.11385 0.11843 0.12270 Eigenvalues --- 0.14531 0.15875 0.15999 0.16002 0.16061 Eigenvalues --- 0.19552 0.20901 0.21999 0.22547 0.23973 Eigenvalues --- 0.24627 0.26226 0.27805 0.28174 0.29027 Eigenvalues --- 0.29454 0.33014 0.36393 0.37148 0.37230 Eigenvalues --- 0.37230 0.37232 0.37273 0.37286 0.37423 Eigenvalues --- 0.38818 0.39451 0.48473 0.51518 0.60419 Eigenvalues --- 0.87677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.11871645D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75061 0.46581 -0.21642 Iteration 1 RMS(Cart)= 0.01656990 RMS(Int)= 0.00024663 Iteration 2 RMS(Cart)= 0.00023799 RMS(Int)= 0.00017022 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84974 -0.00030 0.00031 0.00008 0.00022 2.84996 R2 2.10889 -0.00057 0.00131 -0.00170 -0.00039 2.10850 R3 2.68441 0.00025 -0.00044 -0.00037 -0.00093 2.68348 R4 2.09724 0.00017 0.00031 -0.00092 -0.00061 2.09663 R5 2.66263 -0.00147 0.00174 -0.00110 0.00051 2.66315 R6 2.65260 0.00029 -0.00095 0.00137 0.00037 2.65297 R7 2.80715 0.00100 0.00066 -0.00089 -0.00012 2.80702 R8 2.65739 0.00055 0.00049 -0.00071 -0.00024 2.65715 R9 2.08951 -0.00005 0.00056 -0.00120 -0.00064 2.08887 R10 3.44481 -0.00021 0.00124 -0.00487 -0.00351 3.44130 R11 2.10341 -0.00005 0.00059 -0.00137 -0.00078 2.10263 R12 2.06025 -0.00009 0.00033 -0.00079 -0.00046 2.05979 R13 2.63802 -0.00080 0.00084 0.00061 0.00148 2.63950 R14 2.63703 -0.00062 0.00085 0.00066 0.00156 2.63859 R15 2.05866 -0.00003 0.00040 -0.00082 -0.00043 2.05823 R16 2.64483 -0.00119 -0.00480 0.00490 0.00018 2.64501 R17 2.05902 -0.00031 0.00021 -0.00102 -0.00081 2.05821 R18 2.05754 -0.00027 0.00014 -0.00090 -0.00076 2.05678 R19 3.27875 -0.00157 0.00210 -0.00486 -0.00269 3.27607 R20 2.76314 0.00015 -0.00016 0.00027 0.00012 2.76326 A1 1.94192 -0.00027 0.00149 -0.00655 -0.00481 1.93712 A2 2.01581 -0.00038 0.00159 0.00383 0.00455 2.02035 A3 1.92922 0.00027 -0.00067 0.00128 0.00075 1.92997 A4 1.77573 0.00063 -0.00254 0.00535 0.00311 1.77884 A5 1.89090 0.00021 -0.00127 0.00281 0.00147 1.89237 A6 1.90172 -0.00041 0.00121 -0.00654 -0.00508 1.89665 A7 2.15281 0.00058 -0.00106 0.00378 0.00206 2.15487 A8 2.04413 -0.00050 0.00167 -0.00319 -0.00106 2.04307 A9 2.08575 -0.00006 -0.00033 -0.00032 -0.00052 2.08523 A10 2.13288 0.00000 0.00012 -0.00357 -0.00381 2.12907 A11 2.08072 0.00004 -0.00146 0.00256 0.00111 2.08184 A12 2.06955 -0.00003 0.00137 0.00101 0.00269 2.07224 A13 1.96650 0.00012 0.00060 -0.00082 -0.00016 1.96634 A14 1.91452 -0.00070 0.00227 -0.00932 -0.00722 1.90730 A15 1.92965 -0.00024 0.00219 -0.00159 0.00064 1.93029 A16 1.91139 0.00024 -0.00046 0.00387 0.00353 1.91492 A17 1.82616 0.00004 -0.00186 0.00251 0.00062 1.82678 A18 1.91363 0.00062 -0.00307 0.00629 0.00318 1.91681 A19 2.09331 -0.00035 0.00132 -0.00078 0.00060 2.09391 A20 2.10925 -0.00008 0.00059 -0.00048 -0.00001 2.10924 A21 2.08055 0.00044 -0.00194 0.00136 -0.00053 2.08001 A22 2.10868 -0.00022 0.00066 -0.00105 -0.00047 2.10822 A23 2.09193 -0.00031 0.00157 -0.00091 0.00070 2.09263 A24 2.08247 0.00053 -0.00219 0.00200 -0.00015 2.08232 A25 2.09270 0.00011 0.00031 -0.00046 -0.00013 2.09257 A26 2.09007 0.00047 -0.00119 0.00043 -0.00078 2.08929 A27 2.10038 -0.00058 0.00090 0.00007 0.00095 2.10133 A28 2.08903 0.00023 0.00026 -0.00004 0.00022 2.08925 A29 2.09204 0.00040 -0.00116 0.00016 -0.00102 2.09102 A30 2.10209 -0.00063 0.00091 -0.00008 0.00082 2.10291 A31 1.95878 0.00019 0.00106 0.00616 0.00655 1.96533 A32 1.64824 0.00039 -0.00227 0.00374 0.00119 1.64943 A33 1.87946 -0.00039 0.00028 0.00110 0.00152 1.88099 A34 1.81803 0.00015 -0.00268 0.00037 -0.00222 1.81581 D1 -2.17334 0.00019 0.00868 0.03394 0.04271 -2.13063 D2 1.00254 -0.00019 -0.00937 0.02507 0.01581 1.01835 D3 -0.16078 0.00055 0.00753 0.03869 0.04626 -0.11453 D4 3.01510 0.00018 -0.01051 0.02981 0.01936 3.03446 D5 2.00810 -0.00007 0.00979 0.03388 0.04354 2.05164 D6 -1.09920 -0.00045 -0.00826 0.02500 0.01664 -1.08256 D7 0.85405 -0.00054 -0.00046 -0.04171 -0.04238 0.81167 D8 2.95947 -0.00065 0.00048 -0.04411 -0.04377 2.91570 D9 -1.32910 -0.00027 -0.00171 -0.04093 -0.04261 -1.37171 D10 0.02549 0.00006 -0.01083 -0.00273 -0.01347 0.01202 D11 -3.12576 -0.00004 -0.01101 -0.00227 -0.01323 -3.13900 D12 3.13202 0.00043 0.00767 0.00630 0.01404 -3.13713 D13 -0.01924 0.00033 0.00748 0.00676 0.01427 -0.00496 D14 -0.01448 -0.00011 0.00528 0.00189 0.00708 -0.00739 D15 3.11396 0.00034 0.01636 0.01095 0.02723 3.14118 D16 -3.12316 -0.00048 -0.01205 -0.00672 -0.01874 3.14128 D17 0.00528 -0.00003 -0.00097 0.00234 0.00140 0.00668 D18 -2.67796 0.00006 0.00452 -0.02107 -0.01649 -2.69445 D19 -0.54380 -0.00006 0.00598 -0.02339 -0.01725 -0.56105 D20 1.56870 0.00009 0.00504 -0.02266 -0.01759 1.55112 D21 0.47323 0.00016 0.00478 -0.02154 -0.01671 0.45652 D22 2.60740 0.00004 0.00624 -0.02385 -0.01748 2.58992 D23 -1.56329 0.00019 0.00530 -0.02313 -0.01781 -1.58110 D24 0.01590 -0.00030 -0.00688 -0.00907 -0.01598 -0.00008 D25 -3.11020 -0.00042 -0.01309 -0.01255 -0.02566 -3.13586 D26 -3.13500 -0.00040 -0.00712 -0.00866 -0.01579 3.13239 D27 0.02208 -0.00052 -0.01333 -0.01213 -0.02547 -0.00338 D28 1.01245 0.00011 -0.00122 0.02000 0.01874 1.03119 D29 2.86952 0.00034 -0.00479 0.02192 0.01707 2.88659 D30 -3.10409 -0.00005 0.00073 0.01532 0.01606 -3.08802 D31 -1.24701 0.00018 -0.00284 0.01724 0.01439 -1.23263 D32 -1.10969 0.00046 -0.00343 0.02391 0.02054 -1.08915 D33 0.74738 0.00069 -0.00700 0.02583 0.01886 0.76624 D34 0.01238 -0.00029 -0.00632 -0.00931 -0.01563 -0.00325 D35 -3.13526 -0.00011 -0.00665 -0.00171 -0.00835 3.13958 D36 3.14091 0.00015 0.00474 -0.00033 0.00436 -3.13791 D37 -0.00673 0.00033 0.00441 0.00726 0.01165 0.00492 D38 0.00169 -0.00002 -0.00036 0.00220 0.00184 0.00353 D39 -3.13051 -0.00014 -0.00599 -0.00249 -0.00845 -3.13896 D40 3.12787 0.00010 0.00587 0.00562 0.01147 3.13934 D41 -0.00433 -0.00003 0.00025 0.00094 0.00118 -0.00315 D42 -0.01584 0.00031 0.00697 0.00701 0.01397 -0.00187 D43 3.13183 0.00013 0.00729 -0.00063 0.00664 3.13848 D44 3.11631 0.00045 0.01258 0.01173 0.02432 3.14063 D45 -0.01920 0.00027 0.01290 0.00409 0.01699 -0.00221 D46 -1.21222 -0.00010 -0.00101 0.01086 0.01010 -1.20212 D47 -3.12339 0.00017 -0.00012 0.00854 0.00854 -3.11485 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.075287 0.001800 NO RMS Displacement 0.016585 0.001200 NO Predicted change in Energy=-1.286222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.027298 -2.114370 -0.151607 2 6 0 -4.336679 -0.775927 -0.073569 3 6 0 -5.021597 0.442704 0.104988 4 6 0 -6.499032 0.501463 0.247072 5 1 0 -2.400243 -1.708591 -0.334888 6 1 0 -4.648927 -2.805962 0.638003 7 6 0 -2.938218 -0.770719 -0.196803 8 6 0 -4.288855 1.641423 0.162321 9 1 0 -6.918749 1.474641 -0.066985 10 6 0 -2.897548 1.635029 0.044751 11 6 0 -2.218328 0.424728 -0.136717 12 1 0 -4.807473 2.588446 0.305392 13 1 0 -2.347377 2.573719 0.094142 14 1 0 -1.134256 0.408844 -0.232393 15 8 0 -6.422827 -2.104942 0.110914 16 16 0 -7.251006 -0.836843 -0.732580 17 8 0 -8.642271 -0.975809 -0.304500 18 1 0 -4.855306 -2.584818 -1.141585 19 1 0 -6.793959 0.398912 1.315023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508136 0.000000 3 C 2.569922 1.409276 0.000000 4 C 3.027792 2.531858 1.485414 0.000000 5 H 2.664519 2.165163 3.419511 4.692876 0.000000 6 H 1.115772 2.173678 3.313128 3.809826 2.684645 7 C 2.484290 1.403890 2.429803 3.807213 1.089994 8 C 3.840551 2.429303 1.406103 2.488288 3.877714 9 H 4.057801 3.425228 2.166484 1.105383 5.533682 10 C 4.316524 2.810303 2.436565 3.781083 3.401651 11 C 3.786495 2.435768 2.813727 4.298558 2.150212 12 H 4.730079 3.418226 2.165691 2.687056 4.966814 13 H 5.405603 3.899433 3.419473 4.642615 4.304072 14 H 4.639925 3.418247 3.902101 5.386955 2.469161 15 O 1.420038 2.480389 2.907573 2.611071 4.066573 16 S 2.629541 2.988530 2.703521 1.821056 4.944492 17 O 3.793116 4.316411 3.910133 2.660834 6.284966 18 H 1.109486 2.163728 3.278336 3.762357 2.728712 19 H 3.404215 3.057230 2.146478 1.112662 5.144755 6 7 8 9 10 6 H 0.000000 7 C 2.786690 0.000000 8 C 4.487222 2.787762 0.000000 9 H 4.896188 4.571994 2.645136 0.000000 10 C 4.810579 2.418186 1.396280 4.025950 0.000000 11 C 4.116474 1.396762 2.420093 4.816756 1.399678 12 H 5.406977 3.876894 1.089168 2.415929 2.150524 13 H 5.876554 3.408666 2.154799 4.704400 1.089159 14 H 4.842053 2.155669 3.409772 5.884186 2.165534 15 O 1.978881 3.743974 4.311813 3.618149 5.139976 16 S 3.539314 4.346444 3.964466 2.428244 5.066260 17 O 4.492724 5.708755 5.100986 3.005269 6.319833 18 H 1.805113 2.803354 4.458940 4.678864 4.800762 19 H 3.915447 4.303532 3.024583 1.755766 4.280607 11 12 13 14 15 11 C 0.000000 12 H 3.403059 0.000000 13 H 2.165205 2.469194 0.000000 14 H 1.088402 4.304928 2.502993 0.000000 15 O 4.913080 4.967402 6.204792 5.865659 0.000000 16 S 5.222495 4.333687 6.030006 6.262311 1.733620 17 O 6.576982 5.270821 7.237662 7.634968 2.524568 18 H 4.125624 5.372029 5.867472 4.861568 2.063045 19 H 4.800480 3.124026 5.098277 5.867438 2.803017 16 17 18 19 16 S 0.000000 17 O 1.462253 0.000000 18 H 2.993673 4.198896 0.000000 19 H 2.434884 2.815842 4.323880 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334550 1.744293 0.127364 2 6 0 -0.790967 0.742243 0.067520 3 6 0 -0.598086 -0.650064 0.169188 4 6 0 0.749007 -1.245886 0.360991 5 1 0 -2.246965 2.324367 -0.187214 6 1 0 0.176944 2.473250 0.957261 7 6 0 -2.088447 1.248881 -0.107900 8 6 0 -1.711766 -1.505570 0.098816 9 1 0 0.814034 -2.282482 -0.017310 10 6 0 -2.998811 -0.991075 -0.069727 11 6 0 -3.189158 0.391615 -0.174777 12 1 0 -1.574873 -2.582925 0.181608 13 1 0 -3.849180 -1.669799 -0.119475 14 1 0 -4.187846 0.802905 -0.309244 15 8 0 1.615052 1.216103 0.440155 16 16 0 1.990135 -0.207890 -0.474719 17 8 0 3.308776 -0.607116 0.015169 18 1 0 0.405965 2.307931 -0.825616 19 1 0 0.991202 -1.325532 1.444049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4239206 0.6835576 0.5530154 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6387619808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000522 -0.000206 0.000143 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.720080961575E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001740107 -0.000418611 0.000851100 2 6 -0.001425420 0.001394803 0.000295893 3 6 0.001839611 -0.001785252 -0.000639074 4 6 -0.001695270 0.000707049 0.000639686 5 1 -0.000359233 -0.000197564 -0.000040683 6 1 -0.000028835 0.000523918 -0.000145111 7 6 0.001147806 0.001295697 0.000476613 8 6 0.001774736 0.000472723 -0.000202695 9 1 -0.000263566 0.000022187 0.000024610 10 6 -0.000875286 -0.001072540 -0.000153800 11 6 -0.001605915 -0.000328930 -0.000228846 12 1 -0.000390278 -0.000187620 0.000044432 13 1 0.000436611 -0.000416774 -0.000002466 14 1 -0.000068905 0.000561505 0.000180341 15 8 -0.001352560 0.000769401 -0.001320687 16 16 0.001084378 -0.001627562 0.000530680 17 8 -0.000251429 0.000499482 -0.000166067 18 1 -0.000366506 -0.000230191 -0.000420689 19 1 0.000659956 0.000018279 0.000276762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839611 RMS 0.000848163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642067 RMS 0.000427449 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.42D-04 DEPred=-1.29D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.6250D+00 4.4406D-01 Trust test= 1.10D+00 RLast= 1.48D-01 DXMaxT set to 9.66D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00666 0.00870 0.01109 0.01141 Eigenvalues --- 0.01294 0.01473 0.01664 0.01918 0.02254 Eigenvalues --- 0.02429 0.04694 0.05388 0.06292 0.06831 Eigenvalues --- 0.07084 0.09598 0.11313 0.11976 0.12282 Eigenvalues --- 0.14556 0.15370 0.16000 0.16001 0.16080 Eigenvalues --- 0.19625 0.20485 0.22000 0.22447 0.23979 Eigenvalues --- 0.24634 0.26037 0.27810 0.28212 0.28973 Eigenvalues --- 0.29698 0.33644 0.36478 0.37200 0.37230 Eigenvalues --- 0.37230 0.37234 0.37272 0.37368 0.37473 Eigenvalues --- 0.38755 0.40145 0.48255 0.51511 0.63437 Eigenvalues --- 0.87664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.10369458D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64501 -0.41657 -0.27078 0.04234 Iteration 1 RMS(Cart)= 0.03922556 RMS(Int)= 0.00099508 Iteration 2 RMS(Cart)= 0.00119652 RMS(Int)= 0.00033544 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00033544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84996 -0.00022 0.00018 0.00153 0.00153 2.85149 R2 2.10850 -0.00044 -0.00011 -0.00155 -0.00165 2.10685 R3 2.68348 0.00066 -0.00148 0.00262 0.00099 2.68447 R4 2.09663 0.00042 -0.00090 0.00075 -0.00014 2.09648 R5 2.66315 -0.00164 0.00101 -0.00280 -0.00198 2.66117 R6 2.65297 -0.00008 -0.00026 0.00177 0.00143 2.65440 R7 2.80702 0.00110 -0.00077 0.00447 0.00384 2.81087 R8 2.65715 0.00019 -0.00155 0.00312 0.00151 2.65866 R9 2.08887 0.00011 -0.00069 -0.00022 -0.00091 2.08796 R10 3.44130 0.00045 -0.00380 -0.00081 -0.00459 3.43671 R11 2.10263 0.00009 -0.00088 -0.00051 -0.00139 2.10123 R12 2.05979 0.00000 -0.00056 -0.00025 -0.00081 2.05898 R13 2.63950 -0.00141 0.00189 -0.00230 -0.00034 2.63916 R14 2.63859 -0.00126 0.00190 -0.00200 -0.00002 2.63857 R15 2.05823 0.00003 -0.00059 -0.00012 -0.00071 2.05752 R16 2.64501 -0.00159 0.00165 -0.00663 -0.00483 2.64018 R17 2.05821 -0.00014 -0.00078 -0.00087 -0.00165 2.05656 R18 2.05678 -0.00009 -0.00075 -0.00071 -0.00146 2.05532 R19 3.27607 -0.00114 -0.00228 -0.00465 -0.00677 3.26930 R20 2.76326 0.00014 0.00013 0.00026 0.00039 2.76365 A1 1.93712 -0.00010 -0.00532 -0.00306 -0.00804 1.92907 A2 2.02035 -0.00031 0.00479 0.00434 0.00759 2.02794 A3 1.92997 0.00029 0.00079 0.00129 0.00248 1.93244 A4 1.77884 0.00036 0.00340 0.00244 0.00642 1.78526 A5 1.89237 0.00014 0.00116 0.00278 0.00385 1.89622 A6 1.89665 -0.00036 -0.00487 -0.00781 -0.01223 1.88442 A7 2.15487 0.00050 0.00180 0.00290 0.00356 2.15843 A8 2.04307 -0.00041 -0.00126 -0.00134 -0.00178 2.04128 A9 2.08523 -0.00009 -0.00038 -0.00155 -0.00176 2.08347 A10 2.12907 0.00015 -0.00360 -0.00440 -0.00876 2.12031 A11 2.08184 -0.00006 0.00126 0.00062 0.00195 2.08378 A12 2.07224 -0.00009 0.00237 0.00377 0.00682 2.07906 A13 1.96634 0.00029 -0.00063 0.00409 0.00371 1.97005 A14 1.90730 -0.00061 -0.00623 -0.01150 -0.01840 1.88890 A15 1.93029 -0.00028 0.00116 -0.00239 -0.00106 1.92923 A16 1.91492 0.00005 0.00367 0.00219 0.00622 1.92114 A17 1.82678 0.00000 0.00025 0.00203 0.00215 1.82893 A18 1.91681 0.00060 0.00228 0.00650 0.00873 1.92554 A19 2.09391 -0.00038 0.00097 -0.00153 -0.00049 2.09342 A20 2.10924 -0.00008 0.00005 -0.00025 -0.00043 2.10882 A21 2.08001 0.00046 -0.00098 0.00183 0.00092 2.08094 A22 2.10822 -0.00020 -0.00024 -0.00146 -0.00189 2.10633 A23 2.09263 -0.00035 0.00097 -0.00107 -0.00002 2.09261 A24 2.08232 0.00054 -0.00070 0.00253 0.00192 2.08424 A25 2.09257 0.00017 -0.00040 0.00091 0.00053 2.09310 A26 2.08929 0.00052 -0.00151 0.00279 0.00126 2.09054 A27 2.10133 -0.00068 0.00193 -0.00369 -0.00180 2.09953 A28 2.08925 0.00026 -0.00020 0.00179 0.00161 2.09086 A29 2.09102 0.00046 -0.00166 0.00228 0.00059 2.09162 A30 2.10291 -0.00072 0.00187 -0.00406 -0.00222 2.10069 A31 1.96533 0.00016 0.00651 0.00742 0.01259 1.97792 A32 1.64943 0.00017 0.00180 0.00142 0.00243 1.65186 A33 1.88099 -0.00032 0.00232 0.00004 0.00283 1.88381 A34 1.81581 0.00025 -0.00284 0.00258 -0.00010 1.81571 D1 -2.13063 0.00008 0.03569 0.03720 0.07309 -2.05755 D2 1.01835 0.00012 0.02832 0.03537 0.06397 1.08232 D3 -0.11453 0.00027 0.03942 0.04100 0.08053 -0.03400 D4 3.03446 0.00031 0.03205 0.03917 0.07141 3.10587 D5 2.05164 -0.00022 0.03723 0.03487 0.07191 2.12356 D6 -1.08256 -0.00018 0.02986 0.03304 0.06280 -1.01976 D7 0.81167 -0.00028 -0.03906 -0.04589 -0.08510 0.72657 D8 2.91570 -0.00032 -0.04077 -0.04568 -0.08653 2.82918 D9 -1.37171 -0.00014 -0.03973 -0.04442 -0.08397 -1.45568 D10 0.01202 0.00025 -0.00808 0.00365 -0.00425 0.00778 D11 -3.13900 0.00018 -0.00557 0.00233 -0.00307 3.14112 D12 -3.13713 0.00021 -0.00055 0.00552 0.00508 -3.13205 D13 -0.00496 0.00013 0.00196 0.00419 0.00626 0.00129 D14 -0.00739 -0.00006 0.00418 -0.00205 0.00202 -0.00537 D15 3.14118 -0.00019 0.00998 -0.00929 0.00052 -3.14148 D16 3.14128 -0.00002 -0.00290 -0.00381 -0.00671 3.13457 D17 0.00668 -0.00015 0.00290 -0.01106 -0.00821 -0.00154 D18 -2.69445 0.00005 -0.01800 -0.03023 -0.04808 -2.74253 D19 -0.56105 -0.00013 -0.01820 -0.03289 -0.05075 -0.61180 D20 1.55112 0.00005 -0.01867 -0.03379 -0.05243 1.49869 D21 0.45652 0.00012 -0.02050 -0.02890 -0.04923 0.40729 D22 2.58992 -0.00005 -0.02070 -0.03155 -0.05190 2.53802 D23 -1.58110 0.00012 -0.02117 -0.03246 -0.05358 -1.63468 D24 -0.00008 -0.00004 -0.00437 0.00336 -0.00111 -0.00119 D25 -3.13586 0.00002 -0.00682 0.00424 -0.00261 -3.13846 D26 3.13239 -0.00012 -0.00199 0.00203 -0.00004 3.13235 D27 -0.00338 -0.00006 -0.00443 0.00292 -0.00154 -0.00492 D28 1.03119 0.00000 0.01686 0.02528 0.04200 1.07319 D29 2.88659 0.00027 0.01487 0.02855 0.04327 2.92986 D30 -3.08802 -0.00001 0.01436 0.02417 0.03847 -3.04956 D31 -1.23263 0.00027 0.01237 0.02744 0.03974 -1.19289 D32 -1.08915 0.00035 0.01796 0.03146 0.04956 -1.03959 D33 0.76624 0.00063 0.01597 0.03473 0.05084 0.81708 D34 -0.00325 0.00008 -0.00538 0.01028 0.00488 0.00164 D35 3.13958 0.00000 -0.00103 -0.00137 -0.00239 3.13719 D36 -3.13791 -0.00005 0.00035 0.00310 0.00340 -3.13451 D37 0.00492 -0.00012 0.00471 -0.00855 -0.00388 0.00104 D38 0.00353 -0.00003 0.00192 -0.00418 -0.00224 0.00128 D39 -3.13896 0.00006 -0.00128 0.00411 0.00286 -3.13610 D40 3.13934 -0.00009 0.00435 -0.00507 -0.00076 3.13858 D41 -0.00315 0.00000 0.00115 0.00322 0.00435 0.00120 D42 -0.00187 0.00002 0.00295 -0.00262 0.00038 -0.00149 D43 3.13848 0.00009 -0.00142 0.00912 0.00769 -3.13702 D44 3.14063 -0.00008 0.00618 -0.01097 -0.00476 3.13587 D45 -0.00221 0.00000 0.00181 0.00077 0.00256 0.00035 D46 -1.20212 0.00002 0.01094 0.01234 0.02397 -1.17815 D47 -3.11485 0.00026 0.00845 0.01143 0.02031 -3.09454 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.165057 0.001800 NO RMS Displacement 0.039287 0.001200 NO Predicted change in Energy=-1.093647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.029053 -2.115589 -0.131301 2 6 0 -4.340794 -0.774202 -0.068907 3 6 0 -5.021323 0.444545 0.117240 4 6 0 -6.499245 0.492320 0.278369 5 1 0 -2.406170 -1.707124 -0.342656 6 1 0 -4.684789 -2.770800 0.702473 7 6 0 -2.942746 -0.768915 -0.204807 8 6 0 -4.288543 1.644708 0.162050 9 1 0 -6.928278 1.476246 0.016412 10 6 0 -2.898987 1.636636 0.025522 11 6 0 -2.223804 0.427534 -0.159269 12 1 0 -4.806024 2.591398 0.308526 13 1 0 -2.346295 2.573185 0.067595 14 1 0 -1.141156 0.412610 -0.262157 15 8 0 -6.437590 -2.106794 0.052937 16 16 0 -7.227696 -0.804768 -0.767732 17 8 0 -8.633565 -0.949788 -0.391844 18 1 0 -4.812933 -2.623267 -1.093772 19 1 0 -6.780957 0.333993 1.342301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508944 0.000000 3 C 2.572182 1.408231 0.000000 4 C 3.021670 2.526577 1.487447 0.000000 5 H 2.662899 2.165191 3.417632 4.687909 0.000000 6 H 1.114899 2.167894 3.285452 3.757668 2.723198 7 C 2.484272 1.404648 2.428308 3.804321 1.089565 8 C 3.843728 2.430472 1.406900 2.495743 3.877219 9 H 4.065730 3.430287 2.170496 1.104899 5.541862 10 C 4.317519 2.810670 2.435940 3.786192 3.399875 11 C 3.786513 2.435977 2.811203 4.298270 2.150267 12 H 4.732749 3.418502 2.166085 2.697042 4.965946 13 H 5.405678 3.898931 3.418970 4.649885 4.300341 14 H 4.639467 3.418122 3.898803 5.385875 2.469820 15 O 1.420562 2.487408 2.918779 2.609600 4.070451 16 S 2.637675 2.970437 2.685524 1.818628 4.923622 17 O 3.797299 4.308479 3.905332 2.661612 6.273470 18 H 1.109411 2.166173 3.304761 3.799119 2.682537 19 H 3.352779 3.028861 2.146929 1.111926 5.113120 6 7 8 9 10 6 H 0.000000 7 C 2.804534 0.000000 8 C 4.466069 2.787710 0.000000 9 H 4.851940 4.579754 2.649112 0.000000 10 C 4.803420 2.416949 1.396270 4.032493 0.000000 11 C 4.126546 1.396582 2.418244 4.823147 1.397122 12 H 5.378016 3.876469 1.088790 2.415131 2.151383 13 H 5.867691 3.405817 2.154836 4.711738 1.088285 14 H 4.860241 2.155231 3.406473 5.890646 2.161243 15 O 1.983712 3.751037 4.324820 3.616667 5.151284 16 S 3.534567 4.321917 3.937391 2.430547 5.032637 17 O 4.484021 5.696763 5.090916 2.993378 6.304694 18 H 1.806843 2.779654 4.479697 4.744808 4.802373 19 H 3.800400 4.282734 3.053374 1.756253 4.301218 11 12 13 14 15 11 C 0.000000 12 H 3.401323 0.000000 13 H 2.161086 2.471568 0.000000 14 H 1.087628 4.301634 2.495833 0.000000 15 O 4.921772 4.979994 6.216198 5.873576 0.000000 16 S 5.189194 4.307757 5.994700 6.227647 1.730040 17 O 6.560193 5.261234 7.221647 7.616373 2.521666 18 H 4.109047 5.399927 5.868236 4.836329 2.054554 19 H 4.799074 3.172527 5.128849 5.864113 2.781690 16 17 18 19 16 S 0.000000 17 O 1.462459 0.000000 18 H 3.040448 4.229712 0.000000 19 H 2.438973 2.843854 4.307314 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335738 1.749268 0.164341 2 6 0 -0.785691 0.742981 0.082512 3 6 0 -0.596333 -0.647899 0.195255 4 6 0 0.753150 -1.232705 0.417512 5 1 0 -2.239311 2.323059 -0.197482 6 1 0 0.187010 2.430512 1.034275 7 6 0 -2.081312 1.248128 -0.115550 8 6 0 -1.707977 -1.505583 0.105860 9 1 0 0.823392 -2.286477 0.092811 10 6 0 -2.990902 -0.991001 -0.091320 11 6 0 -3.178790 0.388893 -0.203290 12 1 0 -1.571406 -2.582105 0.194813 13 1 0 -3.841045 -1.667608 -0.153154 14 1 0 -4.175550 0.797643 -0.352721 15 8 0 1.632678 1.224201 0.409799 16 16 0 1.967001 -0.220196 -0.481819 17 8 0 3.302184 -0.613113 -0.032720 18 1 0 0.383212 2.360167 -0.760506 19 1 0 0.995500 -1.253254 1.502511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4090896 0.6870144 0.5558312 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7507792819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001522 -0.000672 0.000462 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721457157455E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001682527 0.000780748 0.000596965 2 6 -0.000372816 0.000427185 0.000313383 3 6 0.000527815 -0.000325344 -0.000287051 4 6 0.000951354 0.001404868 0.000821827 5 1 -0.000206241 -0.000344414 -0.000138724 6 1 -0.000334616 -0.000061234 -0.000004345 7 6 0.000422011 0.001082250 0.000055712 8 6 0.000771018 -0.000511156 -0.000480450 9 1 -0.000274063 -0.000025402 0.000075924 10 6 -0.002259147 0.000750800 0.000460420 11 6 -0.000492950 -0.002401043 0.000098243 12 1 -0.000425707 -0.000112194 0.000124508 13 1 0.000493566 0.000271548 -0.000126373 14 1 0.000517446 0.000315184 -0.000146020 15 8 -0.000694331 0.000117319 -0.000151232 16 16 -0.000553474 -0.001524112 -0.000876077 17 8 0.000036867 0.000405601 -0.000072364 18 1 -0.000035002 -0.000210848 -0.000491065 19 1 0.000245743 -0.000039754 0.000226721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002401043 RMS 0.000705481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343441 RMS 0.000358891 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.38D-04 DEPred=-1.09D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 1.6250D+00 8.5871D-01 Trust test= 1.26D+00 RLast= 2.86D-01 DXMaxT set to 9.66D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00116 0.00664 0.00826 0.01093 0.01204 Eigenvalues --- 0.01302 0.01475 0.01644 0.01971 0.02265 Eigenvalues --- 0.02359 0.04666 0.05293 0.06184 0.06916 Eigenvalues --- 0.07034 0.09496 0.11205 0.12221 0.12601 Eigenvalues --- 0.14581 0.14755 0.16000 0.16001 0.16085 Eigenvalues --- 0.19624 0.20631 0.22000 0.22399 0.24046 Eigenvalues --- 0.24663 0.25963 0.27805 0.28181 0.29145 Eigenvalues --- 0.30129 0.36414 0.36795 0.37211 0.37230 Eigenvalues --- 0.37230 0.37235 0.37315 0.37405 0.38652 Eigenvalues --- 0.39643 0.42047 0.48990 0.51514 0.61927 Eigenvalues --- 0.87693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.51901439D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21830 0.25174 -0.34746 -0.28189 0.15931 Iteration 1 RMS(Cart)= 0.02675301 RMS(Int)= 0.00046629 Iteration 2 RMS(Cart)= 0.00055122 RMS(Int)= 0.00019803 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00019803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85149 -0.00061 0.00018 -0.00071 -0.00056 2.85093 R2 2.10685 -0.00007 -0.00165 0.00050 -0.00115 2.10571 R3 2.68447 0.00072 0.00043 0.00247 0.00288 2.68735 R4 2.09648 0.00052 -0.00039 0.00144 0.00104 2.09753 R5 2.66117 -0.00066 -0.00182 -0.00037 -0.00229 2.65888 R6 2.65440 -0.00043 0.00142 -0.00099 0.00039 2.65479 R7 2.81087 -0.00042 0.00049 0.00005 0.00056 2.81143 R8 2.65866 -0.00101 0.00029 -0.00217 -0.00192 2.65674 R9 2.08796 0.00007 -0.00085 0.00031 -0.00055 2.08741 R10 3.43671 0.00134 -0.00312 0.00484 0.00163 3.43834 R11 2.10123 0.00016 -0.00102 0.00041 -0.00061 2.10063 R12 2.05898 0.00021 -0.00057 0.00067 0.00010 2.05908 R13 2.63916 -0.00116 -0.00037 -0.00179 -0.00211 2.63704 R14 2.63857 -0.00110 -0.00026 -0.00167 -0.00189 2.63667 R15 2.05752 0.00012 -0.00057 0.00044 -0.00012 2.05739 R16 2.64018 0.00131 0.00236 0.00128 0.00374 2.64391 R17 2.05656 0.00048 -0.00082 0.00123 0.00041 2.05697 R18 2.05532 0.00052 -0.00070 0.00134 0.00064 2.05596 R19 3.26930 -0.00013 -0.00424 0.00004 -0.00409 3.26521 R20 2.76365 -0.00009 0.00025 -0.00013 0.00012 2.76377 A1 1.92907 0.00026 -0.00446 0.00320 -0.00113 1.92795 A2 2.02794 -0.00007 0.00189 0.00288 0.00400 2.03195 A3 1.93244 0.00009 0.00132 -0.00075 0.00082 1.93326 A4 1.78526 -0.00016 0.00442 -0.00245 0.00227 1.78753 A5 1.89622 0.00002 0.00248 0.00043 0.00290 1.89912 A6 1.88442 -0.00016 -0.00549 -0.00355 -0.00882 1.87560 A7 2.15843 0.00015 0.00244 -0.00064 0.00122 2.15965 A8 2.04128 -0.00039 -0.00203 0.00028 -0.00130 2.03999 A9 2.08347 0.00024 -0.00035 0.00036 0.00007 2.08355 A10 2.12031 0.00036 -0.00341 -0.00172 -0.00562 2.11469 A11 2.08378 0.00027 0.00193 0.00063 0.00263 2.08641 A12 2.07906 -0.00064 0.00145 0.00109 0.00298 2.08204 A13 1.97005 0.00026 0.00043 0.00469 0.00533 1.97538 A14 1.88890 -0.00023 -0.00870 -0.00432 -0.01357 1.87533 A15 1.92923 -0.00014 -0.00194 0.00010 -0.00169 1.92755 A16 1.92114 -0.00010 0.00291 0.00046 0.00363 1.92477 A17 1.82893 -0.00003 0.00231 -0.00059 0.00158 1.83051 A18 1.92554 0.00027 0.00579 -0.00019 0.00553 1.93107 A19 2.09342 -0.00024 -0.00109 -0.00055 -0.00160 2.09182 A20 2.10882 -0.00023 -0.00059 -0.00074 -0.00146 2.10736 A21 2.08094 0.00047 0.00172 0.00130 0.00306 2.08399 A22 2.10633 -0.00012 -0.00118 -0.00060 -0.00192 2.10441 A23 2.09261 -0.00038 -0.00111 -0.00103 -0.00209 2.09053 A24 2.08424 0.00050 0.00231 0.00163 0.00399 2.08823 A25 2.09310 -0.00004 -0.00008 0.00025 0.00017 2.09327 A26 2.09054 0.00033 0.00120 0.00120 0.00238 2.09292 A27 2.09953 -0.00029 -0.00111 -0.00142 -0.00255 2.09699 A28 2.09086 -0.00012 0.00036 0.00010 0.00048 2.09134 A29 2.09162 0.00038 0.00092 0.00132 0.00222 2.09384 A30 2.10069 -0.00026 -0.00128 -0.00138 -0.00268 2.09801 A31 1.97792 0.00004 0.00420 0.00430 0.00779 1.98571 A32 1.65186 -0.00029 0.00256 -0.00260 -0.00060 1.65126 A33 1.88381 -0.00021 0.00065 -0.00038 0.00060 1.88441 A34 1.81571 0.00030 0.00156 0.00137 0.00303 1.81875 D1 -2.05755 0.00018 0.02630 0.01983 0.04624 -2.01130 D2 1.08232 0.00024 0.02277 0.02118 0.04411 1.12643 D3 -0.03400 0.00012 0.03002 0.02088 0.05099 0.01700 D4 3.10587 0.00018 0.02648 0.02223 0.04886 -3.12845 D5 2.12356 -0.00007 0.02521 0.01767 0.04281 2.16636 D6 -1.01976 -0.00001 0.02167 0.01902 0.04067 -0.97909 D7 0.72657 0.00004 -0.03414 -0.02222 -0.05633 0.67024 D8 2.82918 0.00022 -0.03559 -0.01840 -0.05395 2.77523 D9 -1.45568 0.00010 -0.03283 -0.02041 -0.05309 -1.50877 D10 0.00778 0.00016 0.00123 0.00190 0.00321 0.01099 D11 3.14112 0.00010 0.00094 0.00065 0.00171 -3.14035 D12 -3.13205 0.00010 0.00482 0.00052 0.00540 -3.12665 D13 0.00129 0.00004 0.00453 -0.00073 0.00389 0.00519 D14 -0.00537 0.00003 -0.00033 0.00581 0.00542 0.00005 D15 -3.14148 -0.00005 0.00235 0.00285 0.00508 -3.13640 D16 3.13457 0.00009 -0.00373 0.00709 0.00338 3.13796 D17 -0.00154 0.00001 -0.00104 0.00414 0.00305 0.00151 D18 -2.74253 -0.00002 -0.01937 -0.01763 -0.03690 -2.77943 D19 -0.61180 -0.00015 -0.02159 -0.01702 -0.03841 -0.65021 D20 1.49869 -0.00005 -0.02127 -0.01993 -0.04116 1.45752 D21 0.40729 0.00004 -0.01914 -0.01638 -0.03540 0.37189 D22 2.53802 -0.00009 -0.02135 -0.01577 -0.03691 2.50111 D23 -1.63468 0.00001 -0.02103 -0.01868 -0.03966 -1.67434 D24 -0.00119 -0.00006 -0.00425 -0.00356 -0.00788 -0.00907 D25 -3.13846 0.00002 -0.00543 -0.00054 -0.00599 3.13873 D26 3.13235 -0.00011 -0.00450 -0.00480 -0.00940 3.12296 D27 -0.00492 -0.00003 -0.00568 -0.00178 -0.00750 -0.01243 D28 1.07319 -0.00005 0.01734 0.01189 0.02910 1.10229 D29 2.92986 0.00012 0.02000 0.01234 0.03223 2.96208 D30 -3.04956 0.00005 0.01401 0.01516 0.02908 -3.02048 D31 -1.19289 0.00022 0.01666 0.01562 0.03221 -1.16068 D32 -1.03959 0.00011 0.02163 0.01461 0.03636 -1.00322 D33 0.81708 0.00028 0.02428 0.01506 0.03949 0.85657 D34 0.00164 -0.00004 -0.00281 -0.00325 -0.00607 -0.00443 D35 3.13719 0.00008 -0.00058 0.00323 0.00265 3.13984 D36 -3.13451 -0.00011 -0.00018 -0.00618 -0.00639 -3.14090 D37 0.00104 0.00001 0.00204 0.00029 0.00233 0.00337 D38 0.00128 0.00003 0.00041 0.00449 0.00490 0.00619 D39 -3.13610 -0.00003 0.00004 -0.00259 -0.00255 -3.13865 D40 3.13858 -0.00006 0.00155 0.00148 0.00299 3.14158 D41 0.00120 -0.00012 0.00118 -0.00560 -0.00446 -0.00326 D42 -0.00149 0.00002 0.00312 -0.00108 0.00208 0.00058 D43 -3.13702 -0.00010 0.00089 -0.00759 -0.00668 3.13949 D44 3.13587 0.00008 0.00353 0.00604 0.00956 -3.13776 D45 0.00035 -0.00004 0.00130 -0.00047 0.00080 0.00115 D46 -1.17815 0.00016 0.00929 0.00791 0.01767 -1.16048 D47 -3.09454 0.00041 0.00755 0.00883 0.01668 -3.07786 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.114146 0.001800 NO RMS Displacement 0.026808 0.001200 NO Predicted change in Energy=-5.109787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.029300 -2.114923 -0.117183 2 6 0 -4.341980 -0.772981 -0.064239 3 6 0 -5.020035 0.445428 0.123991 4 6 0 -6.496689 0.485381 0.300852 5 1 0 -2.411372 -1.708223 -0.352122 6 1 0 -4.712740 -2.748943 0.742734 7 6 0 -2.944650 -0.768808 -0.209370 8 6 0 -4.290496 1.646742 0.157557 9 1 0 -6.934846 1.474313 0.076816 10 6 0 -2.902370 1.638242 0.016826 11 6 0 -2.226632 0.427003 -0.166895 12 1 0 -4.811547 2.591967 0.300311 13 1 0 -2.347904 2.574446 0.047203 14 1 0 -1.144525 0.415434 -0.279070 15 8 0 -6.445277 -2.106276 0.014186 16 16 0 -7.211388 -0.782975 -0.790488 17 8 0 -8.626392 -0.926215 -0.449581 18 1 0 -4.785601 -2.644952 -1.061483 19 1 0 -6.766203 0.287269 1.360936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508648 0.000000 3 C 2.571701 1.407021 0.000000 4 C 3.014891 2.521812 1.487744 0.000000 5 H 2.659728 2.164441 3.416141 4.682744 0.000000 6 H 1.114292 2.166354 3.268222 3.720024 2.752835 7 C 2.483202 1.404853 2.427492 3.801355 1.089617 8 C 3.843363 2.430412 1.405884 2.497314 3.879004 9 H 4.068336 3.434120 2.174243 1.104609 5.547463 10 C 4.316021 2.809457 2.432857 3.785351 3.402357 11 C 3.784020 2.434173 2.808567 4.295995 2.151192 12 H 4.730384 3.417056 2.163837 2.697667 4.967711 13 H 5.404359 3.897952 3.417440 4.651983 4.301715 14 H 4.639008 3.417924 3.896528 5.383944 2.473895 15 O 1.422084 2.491522 2.924819 2.607971 4.070015 16 S 2.643659 2.959905 2.673439 1.819491 4.907994 17 O 3.802971 4.304434 3.900795 2.662966 6.264784 18 H 1.109964 2.166926 3.318245 3.818738 2.649079 19 H 3.312430 3.005347 2.145729 1.111605 5.087349 6 7 8 9 10 6 H 0.000000 7 C 2.820209 0.000000 8 C 4.454522 2.789412 0.000000 9 H 4.818412 4.586410 2.651195 0.000000 10 C 4.801226 2.418025 1.395267 4.036252 0.000000 11 C 4.134584 1.395463 2.419208 4.829444 1.399099 12 H 5.360114 3.878130 1.088726 2.409876 2.152884 13 H 5.866403 3.405772 2.155569 4.717118 1.088501 14 H 4.877450 2.155861 3.406449 5.897092 2.161674 15 O 1.986325 3.754090 4.329986 3.614446 5.154960 16 S 3.529736 4.306153 3.915855 2.433935 5.008162 17 O 4.478909 5.688996 5.078259 2.983447 6.289547 18 H 1.808679 2.763171 4.488855 4.783651 4.801568 19 H 3.717185 4.264438 3.070084 1.756838 4.308244 11 12 13 14 15 11 C 0.000000 12 H 3.403988 0.000000 13 H 2.161495 2.476672 0.000000 14 H 1.087967 4.303490 2.493172 0.000000 15 O 4.924151 4.982413 6.220830 5.877329 0.000000 16 S 5.167272 4.282443 5.968876 6.205204 1.727875 17 O 6.547369 5.243376 7.205611 7.603120 2.522873 18 H 4.097013 5.411144 5.866316 4.820328 2.049819 19 H 4.791816 3.202693 5.145721 5.857415 2.765102 16 17 18 19 16 S 0.000000 17 O 1.462522 0.000000 18 H 3.069990 4.252077 0.000000 19 H 2.443816 2.865452 4.288218 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334100 1.752323 0.187633 2 6 0 -0.783747 0.743668 0.092481 3 6 0 -0.594922 -0.645599 0.210761 4 6 0 0.754765 -1.220870 0.457321 5 1 0 -2.232977 2.322294 -0.211616 6 1 0 0.196073 2.403672 1.081132 7 6 0 -2.077426 1.247545 -0.122260 8 6 0 -1.701125 -1.506918 0.106098 9 1 0 0.832336 -2.285362 0.172715 10 6 0 -2.982093 -0.994784 -0.102733 11 6 0 -3.171629 0.386698 -0.217017 12 1 0 -1.559026 -2.582717 0.194353 13 1 0 -3.831370 -1.671307 -0.179396 14 1 0 -4.168271 0.790688 -0.381848 15 8 0 1.641714 1.230681 0.388529 16 16 0 1.952026 -0.227022 -0.485749 17 8 0 3.296130 -0.619571 -0.063539 18 1 0 0.366048 2.391159 -0.719499 19 1 0 0.994476 -1.197320 1.542517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3970969 0.6899107 0.5581114 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8531751536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001252 -0.000406 0.000024 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721993593228E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000676797 0.000975203 0.000147300 2 6 -0.000169723 -0.000404052 0.000169987 3 6 -0.000943841 -0.000574391 0.000162401 4 6 0.001510749 0.001268293 0.000483433 5 1 -0.000000318 -0.000226101 -0.000066302 6 1 -0.000327963 -0.000232196 0.000056861 7 6 0.000457913 0.000790758 0.000192880 8 6 0.000988020 0.000160200 -0.000098467 9 1 -0.000138766 -0.000153590 0.000092936 10 6 -0.001014750 -0.000029303 -0.000282581 11 6 -0.000575887 -0.000758792 -0.000317369 12 1 -0.000176846 0.000106078 0.000154944 13 1 0.000334406 0.000193089 0.000142119 14 1 0.000350651 0.000162596 0.000115763 15 8 -0.000013731 -0.000324879 0.000293713 16 16 -0.001231215 -0.000866888 -0.001016773 17 8 0.000302389 0.000199498 -0.000030524 18 1 0.000113301 -0.000184668 -0.000250875 19 1 -0.000141183 -0.000100854 0.000050554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510749 RMS 0.000520864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001245376 RMS 0.000219864 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -5.36D-05 DEPred=-5.11D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.6250D+00 5.9021D-01 Trust test= 1.05D+00 RLast= 1.97D-01 DXMaxT set to 9.66D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00686 0.00872 0.01115 0.01227 Eigenvalues --- 0.01314 0.01482 0.01650 0.01965 0.02271 Eigenvalues --- 0.02463 0.04656 0.05355 0.06156 0.06982 Eigenvalues --- 0.07012 0.09505 0.11163 0.12235 0.12832 Eigenvalues --- 0.14077 0.14610 0.16000 0.16001 0.16100 Eigenvalues --- 0.19614 0.20758 0.22000 0.22414 0.24024 Eigenvalues --- 0.24678 0.25898 0.27805 0.28384 0.29208 Eigenvalues --- 0.31061 0.36492 0.36927 0.37195 0.37214 Eigenvalues --- 0.37230 0.37233 0.37255 0.37552 0.39104 Eigenvalues --- 0.39335 0.42285 0.49231 0.51535 0.60126 Eigenvalues --- 0.87810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.68854816D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13194 0.03106 -0.34826 0.15583 0.02944 Iteration 1 RMS(Cart)= 0.01305814 RMS(Int)= 0.00009480 Iteration 2 RMS(Cart)= 0.00012043 RMS(Int)= 0.00002088 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85093 -0.00038 0.00012 -0.00165 -0.00152 2.84941 R2 2.10571 0.00008 -0.00041 0.00015 -0.00026 2.10545 R3 2.68735 0.00032 0.00087 0.00072 0.00160 2.68895 R4 2.09753 0.00033 0.00030 0.00069 0.00099 2.09852 R5 2.65888 0.00000 -0.00089 0.00003 -0.00087 2.65801 R6 2.65479 0.00017 0.00033 0.00091 0.00123 2.65601 R7 2.81143 -0.00062 0.00082 -0.00257 -0.00177 2.80966 R8 2.65674 0.00035 0.00025 0.00102 0.00127 2.65800 R9 2.08741 -0.00010 -0.00008 -0.00052 -0.00060 2.08681 R10 3.43834 0.00125 0.00033 0.00382 0.00415 3.44249 R11 2.10063 0.00010 -0.00012 0.00003 -0.00009 2.10054 R12 2.05908 0.00020 0.00000 0.00046 0.00046 2.05954 R13 2.63704 -0.00055 -0.00079 -0.00065 -0.00144 2.63561 R14 2.63667 -0.00059 -0.00072 -0.00072 -0.00143 2.63525 R15 2.05739 0.00020 -0.00001 0.00042 0.00041 2.05780 R16 2.64391 0.00016 -0.00042 0.00192 0.00151 2.64542 R17 2.05697 0.00034 -0.00003 0.00084 0.00081 2.05778 R18 2.05596 0.00034 0.00002 0.00085 0.00087 2.05683 R19 3.26521 0.00037 -0.00112 0.00032 -0.00079 3.26442 R20 2.76377 -0.00032 0.00005 -0.00036 -0.00031 2.76346 A1 1.92795 0.00026 -0.00025 0.00180 0.00157 1.92951 A2 2.03195 0.00013 0.00057 0.00151 0.00202 2.03397 A3 1.93326 0.00001 0.00034 -0.00021 0.00014 1.93340 A4 1.78753 -0.00032 0.00062 -0.00183 -0.00120 1.78633 A5 1.89912 -0.00006 0.00074 0.00000 0.00074 1.89986 A6 1.87560 -0.00005 -0.00199 -0.00147 -0.00344 1.87216 A7 2.15965 -0.00005 0.00032 -0.00041 -0.00012 2.15952 A8 2.03999 0.00010 -0.00022 0.00038 0.00024 2.04022 A9 2.08355 -0.00004 -0.00016 0.00003 -0.00011 2.08344 A10 2.11469 0.00025 -0.00128 -0.00037 -0.00172 2.11297 A11 2.08641 -0.00011 0.00041 0.00017 0.00060 2.08701 A12 2.08204 -0.00014 0.00086 0.00024 0.00116 2.08320 A13 1.97538 0.00017 0.00140 0.00202 0.00345 1.97883 A14 1.87533 0.00002 -0.00327 -0.00157 -0.00492 1.87041 A15 1.92755 0.00005 -0.00071 0.00069 -0.00001 1.92754 A16 1.92477 -0.00011 0.00062 0.00050 0.00116 1.92594 A17 1.83051 -0.00004 0.00053 -0.00025 0.00027 1.83078 A18 1.93107 -0.00009 0.00162 -0.00138 0.00023 1.93131 A19 2.09182 -0.00012 -0.00054 -0.00064 -0.00116 2.09066 A20 2.10736 0.00002 -0.00029 -0.00012 -0.00042 2.10694 A21 2.08399 0.00010 0.00082 0.00074 0.00157 2.08557 A22 2.10441 0.00001 -0.00051 -0.00017 -0.00068 2.10373 A23 2.09053 -0.00012 -0.00054 -0.00067 -0.00121 2.08931 A24 2.08823 0.00011 0.00104 0.00086 0.00190 2.09014 A25 2.09327 0.00006 0.00018 0.00003 0.00021 2.09348 A26 2.09292 0.00014 0.00087 0.00085 0.00171 2.09463 A27 2.09699 -0.00020 -0.00105 -0.00086 -0.00192 2.09507 A28 2.09134 0.00007 0.00033 0.00008 0.00041 2.09175 A29 2.09384 0.00015 0.00078 0.00088 0.00166 2.09549 A30 2.09801 -0.00022 -0.00112 -0.00095 -0.00207 2.09594 A31 1.98571 -0.00002 0.00146 0.00205 0.00347 1.98918 A32 1.65126 -0.00032 0.00000 -0.00124 -0.00131 1.64996 A33 1.88441 -0.00007 0.00003 -0.00062 -0.00058 1.88384 A34 1.81875 0.00020 0.00111 0.00100 0.00213 1.82088 D1 -2.01130 0.00016 0.00849 0.01326 0.02174 -1.98956 D2 1.12643 0.00019 0.01065 0.01261 0.02326 1.14969 D3 0.01700 0.00002 0.00947 0.01321 0.02268 0.03967 D4 -3.12845 0.00005 0.01163 0.01256 0.02420 -3.10426 D5 2.16636 0.00006 0.00749 0.01221 0.01968 2.18605 D6 -0.97909 0.00009 0.00965 0.01156 0.02120 -0.95788 D7 0.67024 0.00014 -0.01152 -0.01223 -0.02376 0.64648 D8 2.77523 0.00031 -0.01107 -0.01045 -0.02155 2.75368 D9 -1.50877 0.00008 -0.01073 -0.01184 -0.02258 -1.53135 D10 0.01099 0.00003 0.00248 -0.00303 -0.00054 0.01045 D11 -3.14035 0.00002 0.00204 0.00274 0.00480 -3.13555 D12 -3.12665 0.00000 0.00027 -0.00237 -0.00210 -3.12875 D13 0.00519 -0.00001 -0.00016 0.00340 0.00324 0.00843 D14 0.00005 -0.00002 -0.00037 -0.00816 -0.00853 -0.00848 D15 -3.13640 -0.00010 -0.00357 -0.00370 -0.00727 3.13952 D16 3.13796 0.00000 0.00171 -0.00878 -0.00708 3.13088 D17 0.00151 -0.00007 -0.00149 -0.00432 -0.00582 -0.00431 D18 -2.77943 -0.00002 -0.00859 -0.00596 -0.01453 -2.79396 D19 -0.65021 -0.00004 -0.00918 -0.00515 -0.01432 -0.66453 D20 1.45752 -0.00011 -0.00968 -0.00740 -0.01708 1.44045 D21 0.37189 -0.00001 -0.00816 -0.01171 -0.01986 0.35203 D22 2.50111 -0.00003 -0.00875 -0.01090 -0.01964 2.48146 D23 -1.67434 -0.00010 -0.00925 -0.01316 -0.02240 -1.69675 D24 -0.00907 0.00008 0.00099 0.00178 0.00277 -0.00630 D25 3.13873 0.00009 0.00236 -0.00107 0.00130 3.14003 D26 3.12296 0.00007 0.00056 0.00744 0.00801 3.13096 D27 -0.01243 0.00009 0.00194 0.00459 0.00653 -0.00589 D28 1.10229 -0.00010 0.00647 0.00412 0.01057 1.11285 D29 2.96208 -0.00001 0.00766 0.00463 0.01227 2.97435 D30 -3.02048 0.00005 0.00645 0.00590 0.01234 -3.00814 D31 -1.16068 0.00014 0.00764 0.00640 0.01404 -1.14665 D32 -1.00322 -0.00011 0.00841 0.00508 0.01350 -0.98973 D33 0.85657 -0.00003 0.00960 0.00558 0.01519 0.87176 D34 -0.00443 0.00007 0.00232 0.00002 0.00235 -0.00208 D35 3.13984 -0.00004 0.00101 -0.00526 -0.00426 3.13558 D36 -3.14090 0.00000 -0.00085 0.00447 0.00362 -3.13728 D37 0.00337 -0.00011 -0.00216 -0.00082 -0.00299 0.00038 D38 0.00619 -0.00008 -0.00017 -0.00611 -0.00628 -0.00010 D39 -3.13865 0.00006 0.00120 0.00017 0.00138 -3.13727 D40 3.14158 -0.00009 -0.00154 -0.00328 -0.00482 3.13676 D41 -0.00326 0.00005 -0.00017 0.00301 0.00284 -0.00042 D42 0.00058 0.00000 -0.00148 0.00520 0.00371 0.00430 D43 3.13949 0.00012 -0.00016 0.01050 0.01033 -3.13337 D44 -3.13776 -0.00014 -0.00287 -0.00111 -0.00396 3.14147 D45 0.00115 -0.00003 -0.00154 0.00419 0.00266 0.00381 D46 -1.16048 0.00017 0.00367 0.00516 0.00885 -1.15163 D47 -3.07786 0.00030 0.00345 0.00600 0.00947 -3.06839 Item Value Threshold Converged? Maximum Force 0.001245 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.052472 0.001800 NO RMS Displacement 0.013069 0.001200 NO Predicted change in Energy=-1.577809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.029425 -2.114311 -0.111076 2 6 0 -4.342117 -0.773238 -0.058912 3 6 0 -5.019426 0.444665 0.131797 4 6 0 -6.494886 0.482041 0.311298 5 1 0 -2.411973 -1.709393 -0.347511 6 1 0 -4.729109 -2.741864 0.759170 7 6 0 -2.944703 -0.768687 -0.209414 8 6 0 -4.290775 1.647469 0.158761 9 1 0 -6.936545 1.472758 0.104226 10 6 0 -2.904715 1.639746 0.005642 11 6 0 -2.228490 0.427621 -0.176532 12 1 0 -4.813125 2.591722 0.304805 13 1 0 -2.348590 2.575590 0.031924 14 1 0 -1.145888 0.418233 -0.288602 15 8 0 -6.448377 -2.106028 -0.005040 16 16 0 -7.204004 -0.772952 -0.802562 17 8 0 -8.622786 -0.913618 -0.477348 18 1 0 -4.772010 -2.652695 -1.047594 19 1 0 -6.763005 0.264871 1.367951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507842 0.000000 3 C 2.570495 1.406558 0.000000 4 C 3.011149 2.519364 1.486808 0.000000 5 H 2.659118 2.164516 3.415920 4.680447 0.000000 6 H 1.114155 2.166681 3.260651 3.702988 2.767645 7 C 2.483231 1.405502 2.427576 3.799902 1.089862 8 C 3.843098 2.431016 1.406555 2.497918 3.880042 9 H 4.068234 3.435429 2.175565 1.104293 5.549946 10 C 4.315201 2.809410 2.432311 3.784578 3.403563 11 C 3.782979 2.433786 2.807967 4.294539 2.151680 12 H 4.729322 3.417176 2.163873 2.697983 4.968966 13 H 5.403933 3.898340 3.418214 4.653253 4.302217 14 H 4.639736 3.418807 3.896375 5.382911 2.476537 15 O 1.422933 2.493103 2.926885 2.607745 4.070278 16 S 2.646921 2.956926 2.669831 1.821687 4.903830 17 O 3.806319 4.303362 3.898742 2.664167 6.262931 18 H 1.110489 2.166717 3.323525 3.826416 2.636230 19 H 3.294439 2.995715 2.144870 1.111560 5.076613 6 7 8 9 10 6 H 0.000000 7 C 2.831199 0.000000 8 C 4.451839 2.790210 0.000000 9 H 4.802579 4.588818 2.652093 0.000000 10 C 4.805697 2.418346 1.394513 4.036490 0.000000 11 C 4.144184 1.394702 2.419394 4.830830 1.399899 12 H 5.353564 3.879145 1.088941 2.408573 2.153551 13 H 5.871208 3.405552 2.156288 4.719194 1.088931 14 H 4.891167 2.156568 3.406093 5.898987 2.161516 15 O 1.985998 3.755793 4.332530 3.613580 5.156402 16 S 3.527141 4.300405 3.907619 2.436599 4.995817 17 O 4.475733 5.686248 5.072487 2.979333 6.280866 18 H 1.809472 2.755192 4.492025 4.799091 4.798036 19 H 3.680734 4.258609 3.079876 1.756732 4.316545 11 12 13 14 15 11 C 0.000000 12 H 3.405195 0.000000 13 H 2.161401 2.479648 0.000000 14 H 1.088428 4.304046 2.490667 0.000000 15 O 4.925061 4.983864 6.223116 5.879515 0.000000 16 S 5.156454 4.273593 5.956857 6.195470 1.727456 17 O 6.540369 5.235713 7.197185 7.596938 2.524474 18 H 4.088593 5.416141 5.862875 4.812009 2.048407 19 H 4.793093 3.216605 5.158628 5.858301 2.757763 16 17 18 19 16 S 0.000000 17 O 1.462359 0.000000 18 H 3.083515 4.263572 0.000000 19 H 2.445953 2.872760 4.279149 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333195 1.753603 0.198039 2 6 0 -0.783183 0.744731 0.100750 3 6 0 -0.594135 -0.643658 0.223400 4 6 0 0.755075 -1.214825 0.476381 5 1 0 -2.232282 2.322503 -0.208888 6 1 0 0.204667 2.393343 1.101119 7 6 0 -2.076599 1.247258 -0.122810 8 6 0 -1.698528 -1.507355 0.110523 9 1 0 0.835506 -2.283484 0.209995 10 6 0 -2.976833 -0.997269 -0.114008 11 6 0 -3.167573 0.384832 -0.228597 12 1 0 -1.554403 -2.582689 0.203664 13 1 0 -3.826448 -1.673437 -0.195989 14 1 0 -4.165429 0.785918 -0.396200 15 8 0 1.645712 1.234114 0.377402 16 16 0 1.945467 -0.230057 -0.488886 17 8 0 3.292821 -0.623791 -0.078879 18 1 0 0.356151 2.403712 -0.701971 19 1 0 0.997992 -1.171441 1.560205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3894762 0.6911607 0.5591970 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8780708480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000681 -0.000205 -0.000005 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722153883589E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066139 0.000547962 0.000071842 2 6 0.000200928 -0.000225328 0.000028445 3 6 -0.000561757 -0.000101932 -0.000218088 4 6 0.000978917 0.000749287 0.000441055 5 1 0.000009392 -0.000055322 -0.000180400 6 1 -0.000133913 -0.000214218 0.000064935 7 6 0.000177602 0.000483867 0.000203905 8 6 0.000567459 -0.000008815 -0.000323472 9 1 -0.000051912 -0.000155793 0.000035982 10 6 -0.000423244 -0.000159078 0.000299094 11 6 -0.000288902 -0.000285527 0.000125457 12 1 -0.000027814 0.000047294 0.000103728 13 1 0.000091197 0.000095408 -0.000055711 14 1 0.000095386 0.000051174 -0.000152735 15 8 0.000142851 -0.000278552 0.000213609 16 16 -0.000985432 -0.000344186 -0.000564449 17 8 0.000345010 0.000071791 -0.000008821 18 1 0.000090972 -0.000108084 -0.000053177 19 1 -0.000292881 -0.000109947 -0.000031199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985432 RMS 0.000316147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670207 RMS 0.000131319 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.60D-05 DEPred=-1.58D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 1.6250D+00 2.7563D-01 Trust test= 1.02D+00 RLast= 9.19D-02 DXMaxT set to 9.66D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00820 0.00857 0.01113 0.01308 Eigenvalues --- 0.01430 0.01576 0.01668 0.01979 0.02380 Eigenvalues --- 0.02488 0.04656 0.05431 0.06209 0.06965 Eigenvalues --- 0.07040 0.09485 0.11071 0.11548 0.12309 Eigenvalues --- 0.13920 0.14656 0.16000 0.16000 0.16100 Eigenvalues --- 0.19513 0.20721 0.22000 0.22505 0.23819 Eigenvalues --- 0.24606 0.25585 0.27318 0.27805 0.28391 Eigenvalues --- 0.29846 0.36373 0.36720 0.37077 0.37215 Eigenvalues --- 0.37230 0.37231 0.37307 0.37416 0.38589 Eigenvalues --- 0.39542 0.43129 0.48284 0.51525 0.59140 Eigenvalues --- 0.87773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.24697485D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92169 0.31707 -0.28494 -0.09341 0.13959 Iteration 1 RMS(Cart)= 0.00492887 RMS(Int)= 0.00005982 Iteration 2 RMS(Cart)= 0.00001913 RMS(Int)= 0.00005780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84941 -0.00005 -0.00012 -0.00079 -0.00087 2.84854 R2 2.10545 0.00014 -0.00012 0.00030 0.00018 2.10562 R3 2.68895 0.00010 0.00064 0.00018 0.00086 2.68981 R4 2.09852 0.00012 0.00026 0.00040 0.00067 2.09919 R5 2.65801 0.00008 -0.00046 0.00011 -0.00032 2.65769 R6 2.65601 0.00003 -0.00012 0.00078 0.00067 2.65668 R7 2.80966 -0.00022 0.00011 -0.00130 -0.00122 2.80844 R8 2.65800 0.00014 -0.00059 0.00167 0.00109 2.65909 R9 2.08681 -0.00013 0.00005 -0.00056 -0.00051 2.08630 R10 3.44249 0.00067 0.00077 0.00279 0.00355 3.44604 R11 2.10054 0.00006 0.00004 0.00008 0.00011 2.10066 R12 2.05954 0.00008 0.00009 0.00026 0.00035 2.05989 R13 2.63561 -0.00035 -0.00058 -0.00050 -0.00110 2.63451 R14 2.63525 -0.00039 -0.00056 -0.00057 -0.00114 2.63410 R15 2.05780 0.00007 0.00003 0.00029 0.00032 2.05812 R16 2.64542 -0.00009 0.00097 -0.00094 0.00001 2.64543 R17 2.05778 0.00013 0.00022 0.00034 0.00056 2.05834 R18 2.05683 0.00011 0.00026 0.00029 0.00055 2.05738 R19 3.26442 0.00030 -0.00023 0.00054 0.00028 3.26470 R20 2.76346 -0.00034 0.00002 -0.00046 -0.00045 2.76301 A1 1.92951 0.00014 0.00065 0.00103 0.00162 1.93113 A2 2.03397 0.00013 -0.00019 0.00134 0.00143 2.03540 A3 1.93340 -0.00001 -0.00003 0.00009 -0.00001 1.93339 A4 1.78633 -0.00020 -0.00009 -0.00142 -0.00161 1.78471 A5 1.89986 -0.00008 0.00025 -0.00058 -0.00032 1.89954 A6 1.87216 -0.00002 -0.00056 -0.00069 -0.00134 1.87082 A7 2.15952 -0.00010 -0.00015 -0.00057 -0.00051 2.15902 A8 2.04022 0.00015 -0.00010 0.00085 0.00063 2.04086 A9 2.08344 -0.00005 0.00018 -0.00028 -0.00012 2.08331 A10 2.11297 0.00011 -0.00027 -0.00026 -0.00042 2.11254 A11 2.08701 -0.00015 0.00033 -0.00055 -0.00022 2.08679 A12 2.08320 0.00003 -0.00007 0.00080 0.00062 2.08382 A13 1.97883 0.00008 0.00085 0.00136 0.00218 1.98101 A14 1.87041 0.00006 -0.00100 -0.00062 -0.00153 1.86888 A15 1.92754 0.00017 -0.00044 0.00191 0.00144 1.92897 A16 1.92594 -0.00008 0.00000 0.00005 -0.00001 1.92593 A17 1.83078 -0.00003 0.00017 -0.00035 -0.00016 1.83062 A18 1.93131 -0.00022 0.00046 -0.00242 -0.00195 1.92935 A19 2.09066 -0.00004 -0.00035 -0.00027 -0.00064 2.09003 A20 2.10694 0.00006 -0.00030 0.00029 0.00003 2.10696 A21 2.08557 -0.00002 0.00064 0.00000 0.00063 2.08619 A22 2.10373 0.00008 -0.00025 0.00019 -0.00003 2.10369 A23 2.08931 -0.00004 -0.00050 -0.00015 -0.00067 2.08864 A24 2.09014 -0.00003 0.00074 -0.00004 0.00068 2.09081 A25 2.09348 0.00004 0.00002 0.00015 0.00016 2.09365 A26 2.09463 0.00002 0.00049 0.00043 0.00092 2.09555 A27 2.09507 -0.00006 -0.00051 -0.00057 -0.00108 2.09399 A28 2.09175 0.00003 -0.00002 0.00023 0.00020 2.09195 A29 2.09549 0.00003 0.00052 0.00041 0.00092 2.09641 A30 2.09594 -0.00005 -0.00049 -0.00063 -0.00112 2.09482 A31 1.98918 0.00000 0.00009 0.00175 0.00208 1.99127 A32 1.64996 -0.00020 -0.00032 -0.00081 -0.00101 1.64894 A33 1.88384 -0.00003 -0.00015 -0.00054 -0.00077 1.88307 A34 1.82088 0.00009 0.00087 0.00019 0.00104 1.82192 D1 -1.98956 0.00006 0.00000 0.00854 0.00850 -1.98106 D2 1.14969 0.00006 0.00355 0.00622 0.00972 1.15941 D3 0.03967 0.00000 0.00022 0.00835 0.00856 0.04823 D4 -3.10426 0.00000 0.00377 0.00603 0.00978 -3.09448 D5 2.18605 0.00007 -0.00072 0.00852 0.00783 2.19388 D6 -0.95788 0.00007 0.00283 0.00620 0.00905 -0.94884 D7 0.64648 0.00009 -0.00174 -0.00839 -0.01012 0.63636 D8 2.75368 0.00019 -0.00109 -0.00738 -0.00846 2.74522 D9 -1.53135 0.00002 -0.00108 -0.00891 -0.01003 -1.54138 D10 0.01045 0.00001 0.00289 -0.00137 0.00149 0.01194 D11 -3.13555 -0.00005 0.00202 -0.00439 -0.00239 -3.13795 D12 -3.12875 0.00001 -0.00074 0.00101 0.00024 -3.12851 D13 0.00843 -0.00005 -0.00161 -0.00202 -0.00364 0.00479 D14 -0.00848 0.00012 0.00088 0.00619 0.00709 -0.00140 D15 3.13952 0.00004 -0.00204 0.00425 0.00225 -3.14142 D16 3.13088 0.00012 0.00429 0.00397 0.00825 3.13913 D17 -0.00431 0.00004 0.00137 0.00204 0.00341 -0.00090 D18 -2.79396 -0.00002 -0.00315 -0.00405 -0.00722 -2.80118 D19 -0.66453 -0.00003 -0.00330 -0.00356 -0.00692 -0.67145 D20 1.44045 -0.00016 -0.00361 -0.00578 -0.00941 1.43104 D21 0.35203 0.00004 -0.00229 -0.00103 -0.00334 0.34869 D22 2.48146 0.00003 -0.00244 -0.00054 -0.00304 2.47842 D23 -1.69675 -0.00009 -0.00275 -0.00276 -0.00553 -1.70227 D24 -0.00630 0.00000 0.00018 -0.00008 0.00012 -0.00617 D25 3.14003 0.00007 0.00217 0.00228 0.00445 -3.13871 D26 3.13096 -0.00006 -0.00067 -0.00305 -0.00370 3.12726 D27 -0.00589 0.00001 0.00132 -0.00070 0.00063 -0.00527 D28 1.11285 -0.00005 0.00156 0.00208 0.00366 1.11651 D29 2.97435 -0.00003 0.00235 0.00189 0.00426 2.97861 D30 -3.00814 0.00004 0.00196 0.00337 0.00534 -3.00280 D31 -1.14665 0.00006 0.00275 0.00318 0.00594 -1.14071 D32 -0.98973 -0.00017 0.00247 0.00155 0.00399 -0.98574 D33 0.87176 -0.00015 0.00326 0.00135 0.00459 0.87635 D34 -0.00208 0.00002 0.00032 0.00005 0.00038 -0.00170 D35 3.13558 0.00008 0.00224 0.00149 0.00374 3.13932 D36 -3.13728 -0.00006 -0.00257 -0.00188 -0.00445 3.14145 D37 0.00038 0.00000 -0.00066 -0.00043 -0.00109 -0.00071 D38 -0.00010 0.00006 0.00151 0.00218 0.00369 0.00359 D39 -3.13727 -0.00003 0.00033 0.00050 0.00083 -3.13644 D40 3.13676 0.00000 -0.00047 -0.00018 -0.00065 3.13611 D41 -0.00042 -0.00009 -0.00165 -0.00185 -0.00350 -0.00392 D42 0.00430 -0.00008 -0.00176 -0.00216 -0.00393 0.00036 D43 -3.13337 -0.00013 -0.00369 -0.00361 -0.00729 -3.14066 D44 3.14147 0.00002 -0.00058 -0.00048 -0.00107 3.14040 D45 0.00381 -0.00004 -0.00251 -0.00193 -0.00443 -0.00063 D46 -1.15163 0.00010 0.00101 0.00434 0.00522 -1.14641 D47 -3.06839 0.00017 0.00111 0.00511 0.00615 -3.06224 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.018025 0.001800 NO RMS Displacement 0.004931 0.001200 NO Predicted change in Energy=-7.802334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.029344 -2.113748 -0.106792 2 6 0 -4.341974 -0.773103 -0.057829 3 6 0 -5.019489 0.444817 0.130793 4 6 0 -6.494014 0.481271 0.312795 5 1 0 -2.412735 -1.708651 -0.354900 6 1 0 -4.736422 -2.737643 0.768708 7 6 0 -2.944460 -0.768086 -0.210660 8 6 0 -4.290316 1.647977 0.157796 9 1 0 -6.938146 1.471763 0.111455 10 6 0 -2.904650 1.639788 0.006666 11 6 0 -2.228754 0.427855 -0.178020 12 1 0 -4.812918 2.591877 0.306457 13 1 0 -2.347239 2.575196 0.033593 14 1 0 -1.146399 0.420109 -0.295306 15 8 0 -6.449475 -2.106228 -0.010860 16 16 0 -7.203005 -0.771066 -0.807195 17 8 0 -8.622403 -0.909801 -0.484913 18 1 0 -4.766138 -2.657671 -1.038908 19 1 0 -6.762068 0.257272 1.368101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507383 0.000000 3 C 2.569591 1.406389 0.000000 4 C 3.009225 2.518350 1.486162 0.000000 5 H 2.659380 2.164593 3.415916 4.679573 0.000000 6 H 1.114248 2.167527 3.258084 3.695726 2.778640 7 C 2.483614 1.405855 2.427646 3.799241 1.090045 8 C 3.842752 2.431211 1.407130 2.498301 3.880092 9 H 4.067807 3.436304 2.176291 1.104023 5.550843 10 C 4.314654 2.809289 2.432264 3.784100 3.403638 11 C 3.782608 2.433607 2.807820 4.293739 2.151695 12 H 4.728692 3.417248 2.164116 2.698293 4.969186 13 H 5.403665 3.898517 3.418901 4.653839 4.301925 14 H 4.640391 3.419335 3.896536 5.382426 2.477656 15 O 1.423388 2.494191 2.927927 2.608043 4.070835 16 S 2.649182 2.957542 2.669445 1.823566 4.902073 17 O 3.808220 4.303854 3.898086 2.664856 6.262191 18 H 1.110841 2.166570 3.325329 3.829570 2.628119 19 H 3.286241 2.991956 2.145387 1.111620 5.074473 6 7 8 9 10 6 H 0.000000 7 C 2.837155 0.000000 8 C 4.450381 2.790062 0.000000 9 H 4.795693 4.590230 2.654092 0.000000 10 C 4.806039 2.417990 1.393908 4.038355 0.000000 11 C 4.147900 1.394121 2.418989 4.832382 1.399902 12 H 5.350077 3.879162 1.089110 2.410245 2.153563 13 H 5.871529 3.404977 2.156551 4.722294 1.089229 14 H 4.898142 2.156849 3.405463 5.900489 2.161076 15 O 1.985186 3.757084 4.334105 3.613279 5.157396 16 S 3.526320 4.300125 3.907267 2.438104 4.995043 17 O 4.473636 5.686329 5.071714 2.977285 6.279710 18 H 1.809628 2.752278 4.494119 4.805536 4.798595 19 H 3.664974 4.256522 3.083578 1.756459 4.317931 11 12 13 14 15 11 C 0.000000 12 H 3.405233 0.000000 13 H 2.160993 2.480787 0.000000 14 H 1.088719 4.303726 2.488893 0.000000 15 O 4.925851 4.985099 6.224633 5.880979 0.000000 16 S 5.155235 4.273421 5.956749 6.193821 1.727604 17 O 6.539286 5.234520 7.196648 7.595739 2.525426 18 H 4.086552 5.419405 5.863806 4.809177 2.048071 19 H 4.792757 3.221282 5.161821 5.859111 2.754157 16 17 18 19 16 S 0.000000 17 O 1.462123 0.000000 18 H 3.090517 4.269982 0.000000 19 H 2.446184 2.873424 4.274848 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332348 1.753477 0.203526 2 6 0 -0.783392 0.744946 0.102559 3 6 0 -0.593812 -0.643315 0.223892 4 6 0 0.754552 -1.213055 0.480780 5 1 0 -2.231243 2.321908 -0.217414 6 1 0 0.208113 2.387215 1.111541 7 6 0 -2.076791 1.246853 -0.124677 8 6 0 -1.698545 -1.507436 0.110419 9 1 0 0.837357 -2.282823 0.220770 10 6 0 -2.976392 -0.997532 -0.113379 11 6 0 -3.166877 0.384335 -0.231213 12 1 0 -1.554129 -2.582618 0.206785 13 1 0 -3.826896 -1.673083 -0.195189 14 1 0 -4.164601 0.783838 -0.405151 15 8 0 1.646992 1.235230 0.374301 16 16 0 1.945004 -0.230516 -0.490218 17 8 0 3.292219 -0.625644 -0.081941 18 1 0 0.352126 2.410173 -0.692201 19 1 0 0.998979 -1.162690 1.564024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3878534 0.6911590 0.5592935 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8680786088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000146 -0.000033 0.000008 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722221632014E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242455 0.000185851 -0.000064707 2 6 0.000243536 -0.000063355 -0.000090416 3 6 -0.000130508 0.000171240 0.000205186 4 6 0.000401386 0.000270225 0.000061985 5 1 0.000019866 0.000009680 0.000055972 6 1 0.000029652 -0.000095241 0.000046938 7 6 -0.000091595 0.000074917 -0.000124961 8 6 0.000036916 -0.000181226 0.000090638 9 1 0.000029249 -0.000096763 -0.000014752 10 6 -0.000170936 0.000188975 0.000018259 11 6 0.000122808 -0.000195317 -0.000058697 12 1 0.000010595 -0.000003351 -0.000054388 13 1 -0.000038763 0.000034448 -0.000008321 14 1 -0.000002449 -0.000055160 0.000024962 15 8 0.000187328 -0.000095786 0.000044666 16 16 -0.000488838 -0.000040366 -0.000128727 17 8 0.000245446 -0.000004025 0.000004741 18 1 0.000033659 -0.000040930 0.000060635 19 1 -0.000194897 -0.000063817 -0.000069015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488838 RMS 0.000141555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236846 RMS 0.000063126 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -6.77D-06 DEPred=-7.80D-06 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-02 DXNew= 1.6250D+00 1.1962D-01 Trust test= 8.68D-01 RLast= 3.99D-02 DXMaxT set to 9.66D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00815 0.00995 0.01128 0.01326 Eigenvalues --- 0.01439 0.01643 0.01664 0.02212 0.02384 Eigenvalues --- 0.02575 0.04573 0.05433 0.06223 0.06798 Eigenvalues --- 0.07108 0.08049 0.10676 0.11637 0.12297 Eigenvalues --- 0.13981 0.14745 0.16000 0.16000 0.16123 Eigenvalues --- 0.19422 0.20488 0.22000 0.22470 0.23228 Eigenvalues --- 0.24559 0.25300 0.26311 0.27804 0.28390 Eigenvalues --- 0.30071 0.36230 0.36777 0.37070 0.37219 Eigenvalues --- 0.37230 0.37231 0.37340 0.37456 0.38407 Eigenvalues --- 0.39405 0.43031 0.47627 0.51513 0.59277 Eigenvalues --- 0.87441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.05638417D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95336 0.16884 -0.16654 -0.04985 0.09419 Iteration 1 RMS(Cart)= 0.00205289 RMS(Int)= 0.00008156 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00008150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84854 0.00004 -0.00026 0.00005 -0.00017 2.84837 R2 2.10562 0.00010 0.00017 0.00023 0.00039 2.10602 R3 2.68981 -0.00009 -0.00006 -0.00020 -0.00023 2.68958 R4 2.09919 -0.00002 0.00006 0.00002 0.00008 2.09927 R5 2.65769 0.00009 0.00020 -0.00002 0.00023 2.65792 R6 2.65668 -0.00007 -0.00003 -0.00031 -0.00032 2.65636 R7 2.80844 -0.00010 -0.00055 0.00016 -0.00041 2.80803 R8 2.65909 -0.00015 0.00005 -0.00044 -0.00037 2.65872 R9 2.08630 -0.00010 0.00006 -0.00027 -0.00021 2.08609 R10 3.44604 0.00016 0.00070 0.00067 0.00136 3.44740 R11 2.10066 -0.00001 0.00014 -0.00001 0.00013 2.10079 R12 2.05989 -0.00001 0.00011 -0.00003 0.00008 2.05996 R13 2.63451 -0.00006 0.00000 -0.00022 -0.00024 2.63427 R14 2.63410 -0.00008 -0.00004 -0.00024 -0.00030 2.63381 R15 2.05812 -0.00002 0.00011 -0.00005 0.00006 2.05818 R16 2.64543 0.00023 0.00047 -0.00014 0.00030 2.64573 R17 2.05834 0.00001 0.00021 -0.00006 0.00015 2.05849 R18 2.05738 0.00000 0.00019 -0.00010 0.00009 2.05748 R19 3.26470 0.00011 0.00071 0.00001 0.00068 3.26538 R20 2.76301 -0.00024 -0.00006 -0.00029 -0.00034 2.76267 A1 1.93113 -0.00001 0.00092 -0.00025 0.00059 1.93172 A2 2.03540 0.00008 -0.00071 0.00058 0.00024 2.03565 A3 1.93339 0.00001 -0.00025 0.00034 0.00000 1.93339 A4 1.78471 -0.00002 -0.00078 0.00022 -0.00068 1.78404 A5 1.89954 -0.00005 -0.00039 -0.00051 -0.00087 1.89867 A6 1.87082 -0.00002 0.00118 -0.00049 0.00058 1.87140 A7 2.15902 -0.00008 -0.00038 -0.00029 -0.00040 2.15861 A8 2.04086 0.00006 0.00022 0.00025 0.00026 2.04111 A9 2.08331 0.00002 0.00015 0.00004 0.00015 2.08346 A10 2.11254 0.00001 0.00088 -0.00017 0.00091 2.11345 A11 2.08679 -0.00002 -0.00022 -0.00019 -0.00043 2.08636 A12 2.08382 0.00001 -0.00066 0.00038 -0.00046 2.08336 A13 1.98101 0.00000 -0.00027 0.00037 0.00004 1.98105 A14 1.86888 0.00007 0.00181 -0.00012 0.00186 1.87074 A15 1.92897 0.00012 0.00011 0.00136 0.00143 1.93041 A16 1.92593 -0.00004 -0.00060 -0.00026 -0.00096 1.92497 A17 1.83062 0.00000 -0.00023 -0.00004 -0.00025 1.83037 A18 1.92935 -0.00017 -0.00095 -0.00137 -0.00230 1.92706 A19 2.09003 0.00001 0.00000 -0.00001 -0.00003 2.09000 A20 2.10696 0.00002 0.00005 0.00009 0.00019 2.10716 A21 2.08619 -0.00003 -0.00006 -0.00008 -0.00017 2.08603 A22 2.10369 0.00006 0.00018 0.00021 0.00043 2.10413 A23 2.08864 -0.00002 -0.00002 -0.00012 -0.00017 2.08847 A24 2.09081 -0.00004 -0.00016 -0.00008 -0.00025 2.09056 A25 2.09365 -0.00002 -0.00004 -0.00004 -0.00009 2.09356 A26 2.09555 -0.00004 -0.00006 -0.00008 -0.00014 2.09541 A27 2.09399 0.00006 0.00010 0.00012 0.00023 2.09422 A28 2.09195 -0.00005 -0.00013 -0.00012 -0.00026 2.09170 A29 2.09641 -0.00003 0.00000 -0.00008 -0.00007 2.09635 A30 2.09482 0.00008 0.00013 0.00019 0.00032 2.09514 A31 1.99127 0.00000 -0.00120 0.00089 0.00001 1.99127 A32 1.64894 -0.00008 -0.00031 -0.00005 -0.00016 1.64878 A33 1.88307 -0.00001 -0.00033 -0.00023 -0.00066 1.88241 A34 1.82192 0.00002 0.00009 -0.00025 -0.00021 1.82171 D1 -1.98106 0.00000 -0.00667 0.00488 -0.00183 -1.98289 D2 1.15941 -0.00002 -0.00559 0.00459 -0.00107 1.15835 D3 0.04823 0.00001 -0.00747 0.00538 -0.00210 0.04613 D4 -3.09448 0.00000 -0.00639 0.00508 -0.00134 -3.09582 D5 2.19388 0.00006 -0.00663 0.00545 -0.00113 2.19275 D6 -0.94884 0.00004 -0.00555 0.00516 -0.00036 -0.94920 D7 0.63636 0.00005 0.00808 -0.00453 0.00359 0.63995 D8 2.74522 0.00006 0.00830 -0.00435 0.00398 2.74920 D9 -1.54138 -0.00001 0.00797 -0.00500 0.00294 -1.53844 D10 0.01194 -0.00006 0.00012 -0.00273 -0.00265 0.00929 D11 -3.13795 -0.00003 0.00091 -0.00013 0.00074 -3.13721 D12 -3.12851 -0.00004 -0.00099 -0.00242 -0.00342 -3.13193 D13 0.00479 -0.00001 -0.00020 0.00018 -0.00004 0.00475 D14 -0.00140 -0.00002 -0.00180 0.00015 -0.00163 -0.00302 D15 -3.14142 0.00002 -0.00127 0.00035 -0.00089 3.14088 D16 3.13913 -0.00003 -0.00077 -0.00013 -0.00090 3.13822 D17 -0.00090 0.00000 -0.00023 0.00006 -0.00016 -0.00106 D18 -2.80118 0.00003 0.00473 0.00006 0.00474 -2.79644 D19 -0.67145 0.00004 0.00506 -0.00011 0.00487 -0.66658 D20 1.43104 -0.00005 0.00512 -0.00106 0.00405 1.43509 D21 0.34869 0.00000 0.00394 -0.00253 0.00137 0.35005 D22 2.47842 0.00000 0.00427 -0.00270 0.00149 2.47991 D23 -1.70227 -0.00009 0.00433 -0.00365 0.00067 -1.70160 D24 -0.00617 0.00001 0.00079 -0.00043 0.00037 -0.00580 D25 -3.13871 -0.00003 0.00046 -0.00191 -0.00144 -3.14014 D26 3.12726 0.00005 0.00157 0.00212 0.00370 3.13097 D27 -0.00527 0.00000 0.00125 0.00065 0.00190 -0.00337 D28 1.11651 -0.00003 -0.00413 0.00046 -0.00363 1.11288 D29 2.97861 -0.00004 -0.00420 0.00014 -0.00402 2.97458 D30 -3.00280 0.00000 -0.00365 0.00068 -0.00296 -3.00576 D31 -1.14071 -0.00001 -0.00373 0.00036 -0.00336 -1.14406 D32 -0.98574 -0.00011 -0.00482 -0.00033 -0.00518 -0.99092 D33 0.87635 -0.00012 -0.00490 -0.00065 -0.00558 0.87078 D34 -0.00170 0.00000 0.00008 -0.00005 0.00003 -0.00167 D35 3.13932 -0.00002 -0.00059 0.00014 -0.00045 3.13887 D36 3.14145 0.00003 0.00061 0.00014 0.00077 -3.14096 D37 -0.00071 0.00002 -0.00005 0.00034 0.00029 -0.00041 D38 0.00359 -0.00001 -0.00095 0.00045 -0.00050 0.00309 D39 -3.13644 -0.00002 -0.00003 -0.00133 -0.00136 -3.13780 D40 3.13611 0.00003 -0.00062 0.00192 0.00131 3.13742 D41 -0.00392 0.00003 0.00030 0.00015 0.00045 -0.00347 D42 0.00036 0.00001 0.00051 -0.00020 0.00030 0.00067 D43 -3.14066 0.00002 0.00117 -0.00040 0.00078 -3.13988 D44 3.14040 0.00001 -0.00041 0.00157 0.00116 3.14156 D45 -0.00063 0.00003 0.00025 0.00138 0.00164 0.00101 D46 -1.14641 0.00002 -0.00220 0.00203 -0.00032 -1.14673 D47 -3.06224 0.00005 -0.00178 0.00233 0.00045 -3.06179 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.009708 0.001800 NO RMS Displacement 0.002053 0.001200 NO Predicted change in Energy=-1.931358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.029042 -2.113587 -0.107397 2 6 0 -4.341388 -0.773235 -0.057151 3 6 0 -5.019172 0.444504 0.132565 4 6 0 -6.493862 0.482195 0.311171 5 1 0 -2.412292 -1.708525 -0.354975 6 1 0 -4.735225 -2.739667 0.766508 7 6 0 -2.944130 -0.767975 -0.210745 8 6 0 -4.289885 1.647357 0.159829 9 1 0 -6.937015 1.472281 0.106318 10 6 0 -2.904498 1.639661 0.007559 11 6 0 -2.228397 0.427802 -0.178060 12 1 0 -4.812574 2.591325 0.307970 13 1 0 -2.347541 2.575457 0.033517 14 1 0 -1.146017 0.419924 -0.295569 15 8 0 -6.448879 -2.106344 -0.008955 16 16 0 -7.204409 -0.772493 -0.806371 17 8 0 -8.622862 -0.911001 -0.480674 18 1 0 -4.766790 -2.656258 -1.040561 19 1 0 -6.765972 0.260508 1.366002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507294 0.000000 3 C 2.569340 1.406510 0.000000 4 C 3.009814 2.518910 1.485945 0.000000 5 H 2.659464 2.164458 3.415999 4.679980 0.000000 6 H 1.114457 2.168036 3.259057 3.698720 2.777948 7 C 2.483588 1.405685 2.427708 3.799463 1.090086 8 C 3.842195 2.430843 1.406932 2.497603 3.879732 9 H 4.067491 3.436035 2.176037 1.103910 5.550084 10 C 4.314368 2.809076 2.432257 3.783575 3.403535 11 C 3.782494 2.433483 2.808058 4.293774 2.151513 12 H 4.728169 3.416956 2.163860 2.697252 4.968859 13 H 5.403465 3.898382 3.418827 4.653043 4.302048 14 H 4.640255 3.419191 3.896823 5.382514 2.477353 15 O 1.423264 2.494197 2.927613 2.608647 4.070875 16 S 2.649400 2.959429 2.671694 1.824287 4.903499 17 O 3.808030 4.304575 3.898722 2.664705 6.262828 18 H 1.110884 2.166526 3.324853 3.828818 2.629046 19 H 3.290008 2.995429 2.146283 1.111691 5.078718 6 7 8 9 10 6 H 0.000000 7 C 2.837361 0.000000 8 C 4.451108 2.789661 0.000000 9 H 4.798357 4.589380 2.653453 0.000000 10 C 4.806878 2.417838 1.393751 4.037197 0.000000 11 C 4.148404 1.393995 2.418928 4.831448 1.400061 12 H 5.351235 3.878794 1.089140 2.409600 2.153292 13 H 5.872721 3.405013 2.156391 4.720759 1.089306 14 H 4.898309 2.156735 3.405567 5.899545 2.161459 15 O 1.984704 3.757023 4.333592 3.613602 5.157079 16 S 3.527122 4.301718 3.909434 2.437932 4.997020 17 O 4.473612 5.686943 5.072487 2.977695 6.280440 18 H 1.809269 2.752508 4.493270 4.803128 4.798084 19 H 3.672107 4.260327 3.083701 1.756261 4.319538 11 12 13 14 15 11 C 0.000000 12 H 3.405147 0.000000 13 H 2.161338 2.480315 0.000000 14 H 1.088769 4.303822 2.489635 0.000000 15 O 4.925744 4.984579 6.224310 5.880860 0.000000 16 S 5.157148 4.275267 5.958469 6.195716 1.727964 17 O 6.540118 5.235125 7.197182 7.596633 2.525385 18 H 4.086413 5.418280 5.863211 4.809148 2.048424 19 H 4.796008 3.219923 5.163045 5.862604 2.755547 16 17 18 19 16 S 0.000000 17 O 1.461941 0.000000 18 H 3.089563 4.269506 0.000000 19 H 2.445102 2.868917 4.277358 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332006 1.753135 0.202661 2 6 0 -0.784041 0.744958 0.102879 3 6 0 -0.594223 -0.643346 0.224739 4 6 0 0.754189 -1.214215 0.477576 5 1 0 -2.231847 2.321823 -0.216861 6 1 0 0.208078 2.388972 1.109506 7 6 0 -2.077278 1.246703 -0.124588 8 6 0 -1.699020 -1.507093 0.111498 9 1 0 0.836417 -2.282944 0.213614 10 6 0 -2.976738 -0.997573 -0.112926 11 6 0 -3.167376 0.384404 -0.231117 12 1 0 -1.554496 -2.582379 0.206888 13 1 0 -3.826910 -1.673543 -0.195749 14 1 0 -4.165098 0.784136 -0.404848 15 8 0 1.646309 1.235013 0.375394 16 16 0 1.946483 -0.229824 -0.490634 17 8 0 3.292565 -0.625214 -0.079538 18 1 0 0.352094 2.408736 -0.693914 19 1 0 1.001912 -1.167847 1.560322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3883018 0.6908938 0.5591054 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8567494199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000120 0.000028 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722244394080E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173688 -0.000003730 -0.000008391 2 6 -0.000056959 -0.000002825 -0.000034855 3 6 -0.000154903 -0.000052338 -0.000045491 4 6 0.000076896 -0.000023481 0.000067848 5 1 0.000006853 0.000009718 0.000019713 6 1 0.000049982 -0.000002082 0.000014164 7 6 0.000009312 -0.000076031 -0.000043264 8 6 -0.000018540 0.000064554 0.000031146 9 1 0.000045427 -0.000022400 -0.000021093 10 6 0.000078195 0.000098460 -0.000030759 11 6 0.000136346 0.000031167 0.000013335 12 1 0.000011633 0.000008763 0.000005740 13 1 -0.000029759 -0.000024002 0.000025426 14 1 -0.000043552 -0.000018769 0.000002840 15 8 0.000085346 0.000050402 -0.000055293 16 16 -0.000064726 -0.000006241 0.000043602 17 8 0.000086561 -0.000009687 0.000011174 18 1 0.000003332 -0.000006094 0.000050138 19 1 -0.000047754 -0.000015383 -0.000045982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173688 RMS 0.000054463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114277 RMS 0.000031483 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.28D-06 DEPred=-1.93D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 1.6250D+00 5.1669D-02 Trust test= 1.18D+00 RLast= 1.72D-02 DXMaxT set to 9.66D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00747 0.01060 0.01176 0.01362 Eigenvalues --- 0.01460 0.01658 0.01676 0.02055 0.02376 Eigenvalues --- 0.02627 0.04429 0.05301 0.06229 0.06514 Eigenvalues --- 0.07024 0.07957 0.10700 0.11812 0.12334 Eigenvalues --- 0.13984 0.14506 0.16000 0.16002 0.16124 Eigenvalues --- 0.19415 0.20578 0.22001 0.22357 0.23600 Eigenvalues --- 0.24606 0.25148 0.26167 0.27805 0.28757 Eigenvalues --- 0.30419 0.36363 0.36937 0.37089 0.37226 Eigenvalues --- 0.37228 0.37231 0.37261 0.37374 0.39082 Eigenvalues --- 0.39585 0.45014 0.48530 0.51504 0.60369 Eigenvalues --- 0.86611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.21193493D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96210 0.09085 -0.06549 -0.03816 0.05069 Iteration 1 RMS(Cart)= 0.00120756 RMS(Int)= 0.00001229 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84837 0.00001 0.00001 -0.00011 -0.00009 2.84828 R2 2.10602 0.00003 0.00006 0.00010 0.00016 2.10618 R3 2.68958 -0.00010 -0.00011 -0.00019 -0.00030 2.68928 R4 2.09927 -0.00004 -0.00003 -0.00003 -0.00007 2.09920 R5 2.65792 0.00000 0.00010 -0.00009 0.00002 2.65794 R6 2.65636 0.00008 0.00001 0.00005 0.00007 2.65643 R7 2.80803 -0.00008 -0.00006 -0.00029 -0.00035 2.80768 R8 2.65872 0.00011 0.00015 0.00000 0.00016 2.65887 R9 2.08609 -0.00003 0.00002 -0.00012 -0.00010 2.08598 R10 3.44740 -0.00003 0.00000 0.00022 0.00022 3.44762 R11 2.10079 -0.00003 0.00003 -0.00007 -0.00003 2.10076 R12 2.05996 -0.00001 0.00000 -0.00001 0.00000 2.05996 R13 2.63427 0.00009 0.00008 0.00004 0.00011 2.63438 R14 2.63381 0.00008 0.00006 0.00002 0.00008 2.63389 R15 2.05818 0.00000 0.00002 0.00000 0.00002 2.05819 R16 2.64573 0.00007 -0.00022 0.00050 0.00027 2.64600 R17 2.05849 -0.00004 -0.00001 -0.00004 -0.00005 2.05844 R18 2.05748 -0.00004 -0.00002 -0.00006 -0.00008 2.05740 R19 3.26538 -0.00005 0.00021 -0.00015 0.00005 3.26543 R20 2.76267 -0.00008 -0.00001 -0.00013 -0.00014 2.76252 A1 1.93172 -0.00004 0.00010 -0.00030 -0.00021 1.93151 A2 2.03565 0.00000 -0.00016 0.00019 0.00009 2.03573 A3 1.93339 0.00002 -0.00004 0.00019 0.00013 1.93352 A4 1.78404 0.00004 -0.00016 0.00024 0.00006 1.78410 A5 1.89867 -0.00001 -0.00014 -0.00023 -0.00037 1.89830 A6 1.87140 0.00000 0.00040 -0.00011 0.00026 1.87166 A7 2.15861 -0.00001 -0.00007 -0.00010 -0.00013 2.15848 A8 2.04111 0.00001 0.00009 0.00002 0.00007 2.04118 A9 2.08346 0.00000 -0.00001 0.00008 0.00006 2.08352 A10 2.11345 -0.00002 0.00025 -0.00012 0.00016 2.11361 A11 2.08636 -0.00001 -0.00014 0.00002 -0.00012 2.08624 A12 2.08336 0.00003 -0.00011 0.00010 -0.00004 2.08332 A13 1.98105 -0.00003 -0.00020 -0.00012 -0.00033 1.98072 A14 1.87074 0.00002 0.00060 -0.00012 0.00051 1.87125 A15 1.93041 0.00004 0.00011 0.00061 0.00072 1.93113 A16 1.92497 0.00001 -0.00016 -0.00004 -0.00022 1.92475 A17 1.83037 0.00001 -0.00008 0.00012 0.00004 1.83041 A18 1.92706 -0.00005 -0.00030 -0.00047 -0.00077 1.92629 A19 2.09000 0.00000 0.00006 -0.00003 0.00003 2.09003 A20 2.10716 0.00001 0.00007 0.00001 0.00009 2.10724 A21 2.08603 -0.00002 -0.00014 0.00002 -0.00012 2.08591 A22 2.10413 0.00001 0.00009 0.00005 0.00015 2.10427 A23 2.08847 0.00001 0.00009 -0.00007 0.00001 2.08849 A24 2.09056 -0.00002 -0.00018 0.00002 -0.00016 2.09040 A25 2.09356 -0.00002 0.00000 -0.00007 -0.00007 2.09349 A26 2.09541 -0.00001 -0.00009 -0.00003 -0.00011 2.09530 A27 2.09422 0.00002 0.00009 0.00009 0.00018 2.09440 A28 2.09170 -0.00001 -0.00001 -0.00009 -0.00010 2.09160 A29 2.09635 -0.00001 -0.00008 -0.00003 -0.00011 2.09623 A30 2.09514 0.00003 0.00009 0.00012 0.00021 2.09536 A31 1.99127 0.00001 -0.00033 0.00049 0.00021 1.99148 A32 1.64878 -0.00002 0.00000 -0.00011 -0.00008 1.64870 A33 1.88241 -0.00002 -0.00004 -0.00020 -0.00025 1.88216 A34 1.82171 -0.00001 -0.00012 -0.00024 -0.00037 1.82134 D1 -1.98289 0.00000 -0.00210 0.00234 0.00024 -1.98264 D2 1.15835 -0.00003 -0.00197 0.00102 -0.00096 1.15739 D3 0.04613 0.00001 -0.00234 0.00256 0.00023 0.04636 D4 -3.09582 -0.00001 -0.00221 0.00124 -0.00097 -3.09680 D5 2.19275 0.00003 -0.00196 0.00271 0.00076 2.19352 D6 -0.94920 0.00001 -0.00183 0.00139 -0.00044 -0.94964 D7 0.63995 0.00001 0.00248 -0.00225 0.00023 0.64019 D8 2.74920 -0.00002 0.00241 -0.00235 0.00006 2.74927 D9 -1.53844 -0.00002 0.00233 -0.00255 -0.00022 -1.53866 D10 0.00929 -0.00001 0.00002 -0.00100 -0.00099 0.00831 D11 -3.13721 -0.00003 -0.00030 -0.00185 -0.00216 -3.13937 D12 -3.13193 0.00001 -0.00010 0.00035 0.00024 -3.13169 D13 0.00475 -0.00001 -0.00043 -0.00050 -0.00093 0.00382 D14 -0.00302 0.00001 0.00027 0.00073 0.00101 -0.00202 D15 3.14088 0.00003 -0.00001 0.00180 0.00179 -3.14052 D16 3.13822 -0.00001 0.00039 -0.00053 -0.00014 3.13809 D17 -0.00106 0.00001 0.00011 0.00053 0.00064 -0.00042 D18 -2.79644 0.00000 0.00149 -0.00024 0.00124 -2.79519 D19 -0.66658 0.00000 0.00158 -0.00045 0.00112 -0.66547 D20 1.43509 -0.00003 0.00165 -0.00074 0.00091 1.43600 D21 0.35005 0.00002 0.00181 0.00061 0.00242 0.35247 D22 2.47991 0.00002 0.00190 0.00040 0.00229 2.48220 D23 -1.70160 -0.00001 0.00197 0.00011 0.00209 -1.69952 D24 -0.00580 0.00000 0.00036 0.00030 0.00066 -0.00515 D25 -3.14014 0.00001 0.00058 0.00081 0.00139 -3.13875 D26 3.13097 -0.00001 0.00004 -0.00054 -0.00050 3.13047 D27 -0.00337 -0.00001 0.00026 -0.00002 0.00024 -0.00314 D28 1.11288 0.00001 -0.00128 0.00045 -0.00082 1.11206 D29 2.97458 -0.00001 -0.00141 0.00012 -0.00129 2.97329 D30 -3.00576 -0.00001 -0.00123 0.00020 -0.00103 -3.00679 D31 -1.14406 -0.00003 -0.00137 -0.00013 -0.00150 -1.14556 D32 -0.99092 -0.00002 -0.00161 0.00004 -0.00156 -0.99248 D33 0.87078 -0.00004 -0.00174 -0.00029 -0.00203 0.86875 D34 -0.00167 -0.00001 0.00030 -0.00035 -0.00006 -0.00173 D35 3.13887 -0.00001 0.00013 -0.00062 -0.00048 3.13839 D36 -3.14096 0.00002 0.00001 0.00070 0.00072 -3.14024 D37 -0.00041 0.00001 -0.00015 0.00044 0.00029 -0.00012 D38 0.00309 0.00000 0.00004 -0.00012 -0.00007 0.00301 D39 -3.13780 0.00001 0.00021 0.00092 0.00113 -3.13668 D40 3.13742 -0.00001 -0.00018 -0.00063 -0.00081 3.13661 D41 -0.00347 0.00001 -0.00001 0.00040 0.00039 -0.00308 D42 0.00067 0.00000 -0.00037 0.00014 -0.00023 0.00044 D43 -3.13988 0.00001 -0.00021 0.00040 0.00020 -3.13968 D44 3.14156 -0.00001 -0.00054 -0.00089 -0.00143 3.14013 D45 0.00101 -0.00001 -0.00037 -0.00063 -0.00100 0.00001 D46 -1.14673 -0.00001 -0.00072 0.00097 0.00023 -1.14650 D47 -3.06179 0.00001 -0.00066 0.00125 0.00058 -3.06121 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005231 0.001800 NO RMS Displacement 0.001208 0.001200 NO Predicted change in Energy=-4.306538D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.029096 -2.113461 -0.107474 2 6 0 -4.341496 -0.773091 -0.058504 3 6 0 -5.019342 0.444618 0.131264 4 6 0 -6.493831 0.482454 0.309949 5 1 0 -2.412314 -1.708411 -0.356028 6 1 0 -4.734475 -2.738887 0.766736 7 6 0 -2.944177 -0.767862 -0.211892 8 6 0 -4.289769 1.647362 0.159900 9 1 0 -6.936702 1.472344 0.103843 10 6 0 -2.904280 1.639713 0.008176 11 6 0 -2.228189 0.427801 -0.178213 12 1 0 -4.812230 2.591256 0.309378 13 1 0 -2.347276 2.575389 0.036285 14 1 0 -1.145788 0.419636 -0.295133 15 8 0 -6.448704 -2.106353 -0.008037 16 16 0 -7.205339 -0.773362 -0.805905 17 8 0 -8.623185 -0.912041 -0.477988 18 1 0 -4.767143 -2.656988 -1.040182 19 1 0 -6.766614 0.261813 1.364806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507245 0.000000 3 C 2.569214 1.406521 0.000000 4 C 3.009729 2.518868 1.485758 0.000000 5 H 2.659586 2.164506 3.416077 4.679979 0.000000 6 H 1.114541 2.167904 3.258785 3.698787 2.777573 7 C 2.483632 1.405722 2.427791 3.799427 1.090086 8 C 3.842120 2.430836 1.407014 2.497481 3.879720 9 H 4.067138 3.435611 2.175601 1.103855 5.549664 10 C 4.314457 2.809210 2.432467 3.783543 3.403617 11 C 3.782605 2.433626 2.808308 4.293832 2.151492 12 H 4.728125 3.416981 2.163949 2.697189 4.968853 13 H 5.403531 3.898489 3.418939 4.652869 4.302218 14 H 4.640246 3.419230 3.897032 5.382531 2.477171 15 O 1.423104 2.494086 2.927445 2.608653 4.070861 16 S 2.649472 2.959765 2.672142 1.824403 4.904059 17 O 3.807645 4.304432 3.898640 2.664509 6.262906 18 H 1.110848 2.166549 3.325033 3.828890 2.629275 19 H 3.290669 2.996337 2.146625 1.111673 5.079663 6 7 8 9 10 6 H 0.000000 7 C 2.836868 0.000000 8 C 4.450302 2.789651 0.000000 9 H 4.798301 4.588950 2.653304 0.000000 10 C 4.805951 2.417941 1.393794 4.037028 0.000000 11 C 4.147566 1.394053 2.419042 4.831223 1.400204 12 H 5.350294 3.878790 1.089149 2.409894 2.153237 13 H 5.871440 3.405174 2.156339 4.720604 1.089281 14 H 4.897193 2.156683 3.405728 5.899327 2.161684 15 O 1.984680 3.756970 4.333541 3.613548 5.157153 16 S 3.527273 4.302369 3.910656 2.437827 4.998477 17 O 4.473116 5.687066 5.073059 2.977926 6.281217 18 H 1.809069 2.752829 4.493941 4.802828 4.799058 19 H 3.673074 4.261129 3.083229 1.756230 4.319338 11 12 13 14 15 11 C 0.000000 12 H 3.405224 0.000000 13 H 2.161557 2.480086 0.000000 14 H 1.088728 4.303971 2.490117 0.000000 15 O 4.925814 4.984609 6.224338 5.880813 0.000000 16 S 5.158373 4.276854 5.960218 6.196958 1.727991 17 O 6.540720 5.236069 7.198172 7.597253 2.524995 18 H 4.087200 5.419170 5.864495 4.809878 2.048456 19 H 4.796432 3.218672 5.162184 5.862933 2.755716 16 17 18 19 16 S 0.000000 17 O 1.461864 0.000000 18 H 3.089940 4.269655 0.000000 19 H 2.444597 2.867173 4.277996 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332021 1.752818 0.202761 2 6 0 -0.783997 0.744805 0.101756 3 6 0 -0.594209 -0.643541 0.223313 4 6 0 0.753968 -1.214657 0.475747 5 1 0 -2.231833 2.321912 -0.216979 6 1 0 0.207367 2.388119 1.109985 7 6 0 -2.077305 1.246756 -0.125078 8 6 0 -1.699449 -1.507042 0.111506 9 1 0 0.835940 -2.282975 0.210279 10 6 0 -2.977332 -0.997397 -0.111958 11 6 0 -3.167785 0.384716 -0.230550 12 1 0 -1.555293 -2.582293 0.207942 13 1 0 -3.827757 -1.673273 -0.192578 14 1 0 -4.165478 0.784817 -0.403339 15 8 0 1.646075 1.234685 0.376046 16 16 0 1.947273 -0.229548 -0.490704 17 8 0 3.292738 -0.624910 -0.077835 18 1 0 0.352493 2.409283 -0.693128 19 1 0 1.002217 -1.169773 1.558417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3889797 0.6907386 0.5589933 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8534358457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000019 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722248074407E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070317 -0.000052841 -0.000009324 2 6 -0.000032423 0.000047710 -0.000005837 3 6 0.000019637 -0.000048558 0.000032169 4 6 -0.000070262 -0.000047621 -0.000006388 5 1 -0.000003084 0.000009240 0.000002162 6 1 0.000032931 0.000013307 0.000005244 7 6 0.000021950 -0.000016998 -0.000014047 8 6 0.000015710 0.000034233 0.000022369 9 1 0.000013461 0.000016661 -0.000017558 10 6 0.000072220 -0.000044605 0.000022807 11 6 0.000000421 0.000080796 0.000016654 12 1 0.000001419 0.000001765 -0.000024827 13 1 -0.000017139 -0.000029687 -0.000021676 14 1 -0.000037746 0.000003654 -0.000006014 15 8 0.000011793 0.000047956 -0.000074089 16 16 0.000041092 -0.000007331 0.000070742 17 8 0.000000615 -0.000007738 0.000003235 18 1 -0.000009383 -0.000002736 0.000021096 19 1 0.000009106 0.000002794 -0.000016719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080796 RMS 0.000032762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083154 RMS 0.000017048 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -3.68D-07 DEPred=-4.31D-07 R= 8.55D-01 Trust test= 8.55D-01 RLast= 7.56D-03 DXMaxT set to 9.66D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00637 0.01076 0.01189 0.01382 Eigenvalues --- 0.01580 0.01645 0.01727 0.02061 0.02405 Eigenvalues --- 0.02703 0.04416 0.05395 0.06323 0.06514 Eigenvalues --- 0.06991 0.08474 0.10752 0.11644 0.12330 Eigenvalues --- 0.14018 0.14490 0.16000 0.16002 0.16124 Eigenvalues --- 0.19413 0.20607 0.22001 0.22450 0.23637 Eigenvalues --- 0.24597 0.25335 0.26052 0.27810 0.28561 Eigenvalues --- 0.30631 0.36398 0.36625 0.37032 0.37135 Eigenvalues --- 0.37230 0.37232 0.37279 0.37348 0.38624 Eigenvalues --- 0.39498 0.47626 0.48380 0.51501 0.60966 Eigenvalues --- 0.86477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.10643123D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87016 0.17975 -0.06168 -0.01553 0.02730 Iteration 1 RMS(Cart)= 0.00053043 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84828 0.00003 0.00006 -0.00001 0.00005 2.84833 R2 2.10618 0.00001 0.00000 0.00004 0.00004 2.10622 R3 2.68928 -0.00003 -0.00003 -0.00012 -0.00015 2.68913 R4 2.09920 -0.00002 -0.00002 -0.00003 -0.00005 2.09914 R5 2.65794 -0.00003 0.00004 -0.00008 -0.00004 2.65790 R6 2.65643 0.00002 -0.00007 0.00015 0.00009 2.65652 R7 2.80768 0.00002 0.00009 -0.00011 -0.00002 2.80766 R8 2.65887 0.00004 -0.00009 0.00023 0.00015 2.65902 R9 2.08598 0.00001 0.00003 -0.00003 -0.00001 2.08598 R10 3.44762 -0.00004 -0.00012 0.00007 -0.00005 3.44757 R11 2.10076 -0.00002 0.00001 -0.00008 -0.00006 2.10069 R12 2.05996 -0.00001 -0.00001 -0.00001 -0.00002 2.05994 R13 2.63438 0.00001 0.00003 0.00002 0.00005 2.63443 R14 2.63389 0.00001 0.00003 0.00002 0.00004 2.63393 R15 2.05819 0.00000 -0.00001 0.00001 -0.00001 2.05819 R16 2.64600 -0.00008 -0.00006 -0.00008 -0.00015 2.64586 R17 2.05844 -0.00003 -0.00002 -0.00007 -0.00009 2.05835 R18 2.05740 -0.00004 -0.00002 -0.00008 -0.00010 2.05730 R19 3.26543 -0.00006 0.00005 -0.00019 -0.00015 3.26528 R20 2.76252 0.00000 0.00002 -0.00004 -0.00003 2.76249 A1 1.93151 -0.00003 -0.00001 -0.00029 -0.00030 1.93122 A2 2.03573 -0.00001 -0.00007 0.00013 0.00006 2.03579 A3 1.93352 0.00001 -0.00002 0.00016 0.00014 1.93365 A4 1.78410 0.00004 0.00001 0.00024 0.00025 1.78435 A5 1.89830 0.00000 -0.00001 -0.00007 -0.00009 1.89822 A6 1.87166 -0.00001 0.00010 -0.00017 -0.00007 1.87159 A7 2.15848 0.00001 0.00001 0.00000 0.00001 2.15849 A8 2.04118 0.00000 -0.00001 0.00002 0.00001 2.04119 A9 2.08352 -0.00001 0.00000 -0.00002 -0.00002 2.08350 A10 2.11361 -0.00001 0.00008 -0.00013 -0.00005 2.11356 A11 2.08624 -0.00001 -0.00002 -0.00002 -0.00004 2.08620 A12 2.08332 0.00002 -0.00006 0.00015 0.00009 2.08341 A13 1.98072 -0.00001 -0.00008 -0.00011 -0.00018 1.98054 A14 1.87125 0.00000 0.00018 -0.00020 -0.00002 1.87123 A15 1.93113 0.00000 -0.00004 0.00020 0.00016 1.93129 A16 1.92475 0.00001 -0.00005 0.00006 0.00001 1.92476 A17 1.83041 0.00001 -0.00002 0.00011 0.00009 1.83050 A18 1.92629 0.00000 0.00000 -0.00006 -0.00006 1.92623 A19 2.09003 0.00000 0.00003 -0.00001 0.00002 2.09005 A20 2.10724 0.00000 0.00001 0.00001 0.00002 2.10726 A21 2.08591 0.00000 -0.00004 0.00000 -0.00004 2.08587 A22 2.10427 0.00000 0.00002 -0.00001 0.00002 2.10429 A23 2.08849 0.00000 0.00003 0.00000 0.00003 2.08852 A24 2.09040 0.00000 -0.00005 0.00001 -0.00004 2.09035 A25 2.09349 0.00001 0.00000 0.00001 0.00001 2.09349 A26 2.09530 0.00000 -0.00005 0.00002 -0.00003 2.09527 A27 2.09440 -0.00001 0.00005 -0.00003 0.00002 2.09442 A28 2.09160 0.00001 -0.00001 0.00003 0.00002 2.09161 A29 2.09623 0.00000 -0.00004 0.00001 -0.00004 2.09619 A30 2.09536 -0.00001 0.00006 -0.00003 0.00002 2.09538 A31 1.99148 0.00001 -0.00015 0.00041 0.00027 1.99175 A32 1.64870 0.00002 0.00005 0.00010 0.00015 1.64884 A33 1.88216 0.00000 0.00002 -0.00002 0.00001 1.88216 A34 1.82134 0.00000 -0.00003 -0.00013 -0.00016 1.82118 D1 -1.98264 -0.00001 -0.00082 0.00204 0.00122 -1.98142 D2 1.15739 -0.00001 -0.00068 0.00184 0.00116 1.15855 D3 0.04636 0.00001 -0.00085 0.00222 0.00136 0.04772 D4 -3.09680 0.00001 -0.00072 0.00202 0.00130 -3.09549 D5 2.19352 0.00000 -0.00078 0.00222 0.00144 2.19495 D6 -0.94964 0.00000 -0.00065 0.00202 0.00138 -0.94826 D7 0.64019 -0.00001 0.00092 -0.00213 -0.00121 0.63897 D8 2.74927 -0.00002 0.00088 -0.00225 -0.00137 2.74789 D9 -1.53866 -0.00001 0.00091 -0.00229 -0.00139 -1.54005 D10 0.00831 0.00000 -0.00001 -0.00075 -0.00076 0.00755 D11 -3.13937 0.00001 0.00021 -0.00026 -0.00004 -3.13941 D12 -3.13169 -0.00001 -0.00015 -0.00055 -0.00070 -3.13239 D13 0.00382 0.00000 0.00007 -0.00006 0.00002 0.00384 D14 -0.00202 0.00000 -0.00006 0.00034 0.00027 -0.00174 D15 -3.14052 0.00000 -0.00010 0.00025 0.00014 -3.14038 D16 3.13809 0.00000 0.00007 0.00015 0.00022 3.13830 D17 -0.00042 0.00000 0.00003 0.00006 0.00009 -0.00033 D18 -2.79519 0.00001 0.00056 -0.00030 0.00026 -2.79493 D19 -0.66547 0.00001 0.00057 -0.00043 0.00014 -0.66533 D20 1.43600 0.00001 0.00066 -0.00051 0.00015 1.43616 D21 0.35247 0.00000 0.00034 -0.00079 -0.00045 0.35202 D22 2.48220 0.00000 0.00035 -0.00092 -0.00057 2.48163 D23 -1.69952 0.00000 0.00044 -0.00100 -0.00056 -1.70007 D24 -0.00515 0.00000 -0.00014 0.00001 -0.00014 -0.00528 D25 -3.13875 -0.00002 -0.00034 -0.00040 -0.00074 -3.13949 D26 3.13047 0.00001 0.00007 0.00049 0.00056 3.13103 D27 -0.00314 -0.00001 -0.00012 0.00008 -0.00004 -0.00317 D28 1.11206 -0.00001 -0.00041 0.00038 -0.00003 1.11203 D29 2.97329 0.00000 -0.00042 0.00027 -0.00014 2.97315 D30 -3.00679 -0.00001 -0.00041 0.00015 -0.00026 -3.00705 D31 -1.14556 -0.00001 -0.00043 0.00005 -0.00038 -1.14594 D32 -0.99248 0.00000 -0.00047 0.00029 -0.00018 -0.99266 D33 0.86875 0.00000 -0.00048 0.00019 -0.00029 0.86845 D34 -0.00173 0.00000 -0.00006 -0.00001 -0.00007 -0.00180 D35 3.13839 0.00001 0.00011 0.00023 0.00034 3.13873 D36 -3.14024 0.00000 -0.00010 -0.00010 -0.00020 -3.14045 D37 -0.00012 0.00001 0.00007 0.00014 0.00021 0.00009 D38 0.00301 0.00000 0.00011 0.00004 0.00015 0.00317 D39 -3.13668 -0.00001 -0.00026 -0.00022 -0.00048 -3.13716 D40 3.13661 0.00002 0.00031 0.00045 0.00075 3.13737 D41 -0.00308 0.00000 -0.00006 0.00018 0.00012 -0.00296 D42 0.00044 0.00000 -0.00001 -0.00004 -0.00005 0.00039 D43 -3.13968 -0.00001 -0.00018 -0.00028 -0.00046 -3.14015 D44 3.14013 0.00002 0.00036 0.00023 0.00059 3.14072 D45 0.00001 0.00001 0.00019 -0.00002 0.00018 0.00018 D46 -1.14650 0.00000 -0.00035 0.00093 0.00058 -1.14593 D47 -3.06121 -0.00001 -0.00038 0.00094 0.00055 -3.06065 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001706 0.001800 YES RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-1.153618D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5072 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1145 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4231 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1108 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4065 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4057 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4858 -DE/DX = 0.0 ! ! R8 R(3,8) 1.407 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1039 -DE/DX = 0.0 ! ! R10 R(4,16) 1.8244 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1117 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3941 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3938 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4002 -DE/DX = -0.0001 ! ! R17 R(10,13) 1.0893 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R19 R(15,16) 1.728 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.4619 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6676 -DE/DX = 0.0 ! ! A2 A(2,1,15) 116.6388 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.7824 -DE/DX = 0.0 ! ! A4 A(6,1,15) 102.2214 -DE/DX = 0.0 ! ! A5 A(6,1,18) 108.7647 -DE/DX = 0.0 ! ! A6 A(15,1,18) 107.2383 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.6718 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.9513 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3769 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1011 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.5327 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.3653 -DE/DX = 0.0 ! ! A13 A(3,4,9) 113.4871 -DE/DX = 0.0 ! ! A14 A(3,4,16) 107.2145 -DE/DX = 0.0 ! ! A15 A(3,4,19) 110.6454 -DE/DX = 0.0 ! ! A16 A(9,4,16) 110.2801 -DE/DX = 0.0 ! ! A17 A(9,4,19) 104.8749 -DE/DX = 0.0 ! ! A18 A(16,4,19) 110.3681 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.7497 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.7362 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5139 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.566 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6615 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.7709 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.9481 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.0517 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0002 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.8396 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.1053 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0551 -DE/DX = 0.0 ! ! A31 A(1,15,16) 114.1034 -DE/DX = 0.0 ! ! A32 A(4,16,15) 94.4634 -DE/DX = 0.0 ! ! A33 A(4,16,17) 107.8397 -DE/DX = 0.0 ! ! A34 A(15,16,17) 104.3552 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -113.5972 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 66.3135 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 2.656 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -177.4333 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 125.6792 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -54.4101 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 36.6799 -DE/DX = 0.0 ! ! D8 D(6,1,15,16) 157.5214 -DE/DX = 0.0 ! ! D9 D(18,1,15,16) -88.1588 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.4759 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -179.8726 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -179.4328 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.2187 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -0.1156 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) -179.9386 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) 179.7991 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) -0.0239 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -160.1528 -DE/DX = 0.0 ! ! D19 D(2,3,4,16) -38.1285 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) 82.2769 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 20.1951 -DE/DX = 0.0 ! ! D22 D(8,3,4,16) 142.2194 -DE/DX = 0.0 ! ! D23 D(8,3,4,19) -97.3751 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) -0.2948 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) -179.8372 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 179.3628 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -0.1796 -DE/DX = 0.0 ! ! D28 D(3,4,16,15) 63.7165 -DE/DX = 0.0 ! ! D29 D(3,4,16,17) 170.3572 -DE/DX = 0.0 ! ! D30 D(9,4,16,15) -172.2766 -DE/DX = 0.0 ! ! D31 D(9,4,16,17) -65.6358 -DE/DX = 0.0 ! ! D32 D(19,4,16,15) -56.8651 -DE/DX = 0.0 ! ! D33 D(19,4,16,17) 49.7756 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.0991 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.8165 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) -179.9225 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.0069 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.1727 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.7184 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.7146 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.1765 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.025 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.8907 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) 179.9162 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.0005 -DE/DX = 0.0 ! ! D46 D(1,15,16,4) -65.6898 -DE/DX = 0.0 ! ! D47 D(1,15,16,17) -175.3942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.029096 -2.113461 -0.107474 2 6 0 -4.341496 -0.773091 -0.058504 3 6 0 -5.019342 0.444618 0.131264 4 6 0 -6.493831 0.482454 0.309949 5 1 0 -2.412314 -1.708411 -0.356028 6 1 0 -4.734475 -2.738887 0.766736 7 6 0 -2.944177 -0.767862 -0.211892 8 6 0 -4.289769 1.647362 0.159900 9 1 0 -6.936702 1.472344 0.103843 10 6 0 -2.904280 1.639713 0.008176 11 6 0 -2.228189 0.427801 -0.178213 12 1 0 -4.812230 2.591256 0.309378 13 1 0 -2.347276 2.575389 0.036285 14 1 0 -1.145788 0.419636 -0.295133 15 8 0 -6.448704 -2.106353 -0.008037 16 16 0 -7.205339 -0.773362 -0.805905 17 8 0 -8.623185 -0.912041 -0.477988 18 1 0 -4.767143 -2.656988 -1.040182 19 1 0 -6.766614 0.261813 1.364806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507245 0.000000 3 C 2.569214 1.406521 0.000000 4 C 3.009729 2.518868 1.485758 0.000000 5 H 2.659586 2.164506 3.416077 4.679979 0.000000 6 H 1.114541 2.167904 3.258785 3.698787 2.777573 7 C 2.483632 1.405722 2.427791 3.799427 1.090086 8 C 3.842120 2.430836 1.407014 2.497481 3.879720 9 H 4.067138 3.435611 2.175601 1.103855 5.549664 10 C 4.314457 2.809210 2.432467 3.783543 3.403617 11 C 3.782605 2.433626 2.808308 4.293832 2.151492 12 H 4.728125 3.416981 2.163949 2.697189 4.968853 13 H 5.403531 3.898489 3.418939 4.652869 4.302218 14 H 4.640246 3.419230 3.897032 5.382531 2.477171 15 O 1.423104 2.494086 2.927445 2.608653 4.070861 16 S 2.649472 2.959765 2.672142 1.824403 4.904059 17 O 3.807645 4.304432 3.898640 2.664509 6.262906 18 H 1.110848 2.166549 3.325033 3.828890 2.629275 19 H 3.290669 2.996337 2.146625 1.111673 5.079663 6 7 8 9 10 6 H 0.000000 7 C 2.836868 0.000000 8 C 4.450302 2.789651 0.000000 9 H 4.798301 4.588950 2.653304 0.000000 10 C 4.805951 2.417941 1.393794 4.037028 0.000000 11 C 4.147566 1.394053 2.419042 4.831223 1.400204 12 H 5.350294 3.878790 1.089149 2.409894 2.153237 13 H 5.871440 3.405174 2.156339 4.720604 1.089281 14 H 4.897193 2.156683 3.405728 5.899327 2.161684 15 O 1.984680 3.756970 4.333541 3.613548 5.157153 16 S 3.527273 4.302369 3.910656 2.437827 4.998477 17 O 4.473116 5.687066 5.073059 2.977926 6.281217 18 H 1.809069 2.752829 4.493941 4.802828 4.799058 19 H 3.673074 4.261129 3.083229 1.756230 4.319338 11 12 13 14 15 11 C 0.000000 12 H 3.405224 0.000000 13 H 2.161557 2.480086 0.000000 14 H 1.088728 4.303971 2.490117 0.000000 15 O 4.925814 4.984609 6.224338 5.880813 0.000000 16 S 5.158373 4.276854 5.960218 6.196958 1.727991 17 O 6.540720 5.236069 7.198172 7.597253 2.524995 18 H 4.087200 5.419170 5.864495 4.809878 2.048456 19 H 4.796432 3.218672 5.162184 5.862933 2.755716 16 17 18 19 16 S 0.000000 17 O 1.461864 0.000000 18 H 3.089940 4.269655 0.000000 19 H 2.444597 2.867173 4.277996 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332021 1.752818 0.202761 2 6 0 -0.783997 0.744805 0.101756 3 6 0 -0.594209 -0.643541 0.223313 4 6 0 0.753968 -1.214657 0.475747 5 1 0 -2.231833 2.321912 -0.216979 6 1 0 0.207367 2.388119 1.109985 7 6 0 -2.077305 1.246756 -0.125078 8 6 0 -1.699449 -1.507042 0.111506 9 1 0 0.835940 -2.282975 0.210279 10 6 0 -2.977332 -0.997397 -0.111958 11 6 0 -3.167785 0.384716 -0.230550 12 1 0 -1.555293 -2.582293 0.207942 13 1 0 -3.827757 -1.673273 -0.192578 14 1 0 -4.165478 0.784817 -0.403339 15 8 0 1.646075 1.234685 0.376046 16 16 0 1.947273 -0.229548 -0.490704 17 8 0 3.292738 -0.624910 -0.077835 18 1 0 0.352493 2.409283 -0.693128 19 1 0 1.002217 -1.169773 1.558417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3889797 0.6907386 0.5589933 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15817 -1.11712 -1.07499 -1.00850 -0.98325 Alpha occ. eigenvalues -- -0.91747 -0.86286 -0.81066 -0.78980 -0.71376 Alpha occ. eigenvalues -- -0.65201 -0.61727 -0.59689 -0.59181 -0.57856 Alpha occ. eigenvalues -- -0.54980 -0.53400 -0.53189 -0.51782 -0.49449 Alpha occ. eigenvalues -- -0.48495 -0.46933 -0.45592 -0.45180 -0.41025 Alpha occ. eigenvalues -- -0.39636 -0.36940 -0.35571 -0.32477 Alpha virt. eigenvalues -- -0.00605 -0.00493 0.00573 0.02881 0.04390 Alpha virt. eigenvalues -- 0.08121 0.10944 0.11665 0.13191 0.15288 Alpha virt. eigenvalues -- 0.16332 0.16593 0.16987 0.17550 0.18380 Alpha virt. eigenvalues -- 0.18513 0.19235 0.19714 0.19860 0.20088 Alpha virt. eigenvalues -- 0.20301 0.21103 0.21333 0.21469 0.21837 Alpha virt. eigenvalues -- 0.22222 0.23300 0.26448 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15817 -1.11712 -1.07499 -1.00850 -0.98325 1 1 C 1S 0.09712 0.21317 0.37904 -0.18046 -0.18913 2 1PX 0.03738 -0.02782 0.15448 -0.01357 0.23639 3 1PY -0.05852 -0.06399 -0.08103 -0.02158 0.00265 4 1PZ -0.00483 -0.00298 0.01120 0.00150 0.02005 5 2 C 1S 0.10307 0.39781 0.06261 -0.06792 -0.39782 6 1PX 0.03272 -0.05552 0.15702 0.10025 0.00695 7 1PY -0.02797 -0.06220 0.06980 -0.18728 -0.08288 8 1PZ 0.00286 -0.00646 0.01452 0.02627 0.00489 9 3 C 1S 0.13955 0.37559 -0.04168 0.39511 -0.09961 10 1PX 0.04670 -0.08569 0.10830 0.09272 -0.08438 11 1PY 0.01180 0.06013 0.04936 -0.12618 -0.15066 12 1PZ -0.00039 -0.01847 0.01064 0.01965 -0.00329 13 4 C 1S 0.22734 0.11352 0.04032 0.42945 -0.08302 14 1PX 0.05464 -0.09200 -0.00134 -0.10825 0.01633 15 1PY 0.06452 0.03324 0.04059 0.01775 -0.02529 16 1PZ -0.03951 -0.00817 -0.00014 -0.02017 0.00499 17 5 H 1S 0.00972 0.10026 -0.02898 -0.13924 -0.11903 18 6 H 1S 0.02639 0.07892 0.13770 -0.08389 -0.08818 19 7 C 1S 0.03530 0.33099 -0.13217 -0.32112 -0.23971 20 1PX 0.01623 0.04213 0.06473 0.04057 -0.16490 21 1PY -0.01529 -0.11423 0.07238 0.02364 -0.04249 22 1PZ 0.00275 0.01322 0.00410 0.00457 -0.02210 23 8 C 1S 0.05301 0.31679 -0.19383 0.22098 0.27082 24 1PX 0.02335 0.00207 0.04982 0.15214 -0.13561 25 1PY 0.02025 0.12336 -0.05297 0.00389 0.00074 26 1PZ 0.00123 -0.00803 0.01053 0.02205 -0.02061 27 9 H 1S 0.08142 0.03817 -0.00241 0.18598 -0.02426 28 10 C 1S 0.02539 0.29492 -0.24275 -0.09940 0.39393 29 1PX 0.01476 0.09600 -0.04941 0.06596 0.03538 30 1PY 0.00626 0.07121 -0.04782 -0.10829 -0.00984 31 1PZ 0.00160 0.00946 -0.00419 0.01692 0.00567 32 11 C 1S 0.02295 0.29643 -0.22918 -0.30045 0.16197 33 1PX 0.01367 0.11350 -0.05199 -0.05248 -0.05128 34 1PY -0.00414 -0.03817 0.04331 -0.03852 -0.16102 35 1PZ 0.00214 0.01915 -0.01059 -0.00511 0.00273 36 12 H 1S 0.01919 0.09197 -0.06054 0.11279 0.11262 37 13 H 1S 0.00547 0.08233 -0.07927 -0.03764 0.16843 38 14 H 1S 0.00470 0.08273 -0.07429 -0.12044 0.06726 39 15 O 1S 0.25817 0.11781 0.58333 -0.16904 0.44971 40 1PX -0.02075 -0.09226 -0.21302 0.05114 0.00503 41 1PY -0.11654 0.01918 0.01755 -0.05200 -0.03102 42 1PZ -0.06438 -0.01217 -0.06823 0.01625 -0.04076 43 16 S 1S 0.59355 -0.09425 -0.00929 0.04053 0.01668 44 1PX 0.16685 -0.14672 -0.17660 -0.16331 -0.01642 45 1PY -0.04345 0.04386 0.14267 -0.06757 0.11394 46 1PZ 0.19359 -0.01555 0.03062 0.02858 0.02893 47 1D 0 -0.03497 0.00886 0.00694 0.00657 0.00185 48 1D+1 0.01599 -0.01550 -0.02106 -0.02057 -0.00320 49 1D-1 -0.00401 0.00357 0.01332 -0.00619 0.01605 50 1D+2 0.04048 -0.01666 -0.02912 -0.00903 -0.02014 51 1D-2 -0.02855 0.01133 0.00441 0.02511 -0.00311 52 17 O 1S 0.52183 -0.22734 -0.27029 -0.20579 -0.08276 53 1PX -0.27613 0.08962 0.08580 0.03391 0.02016 54 1PY 0.07915 -0.02636 -0.01290 -0.03083 0.01409 55 1PZ -0.05849 0.02940 0.03658 0.02594 0.01148 56 18 H 1S 0.03241 0.08042 0.14071 -0.08814 -0.08941 57 19 H 1S 0.09221 0.04040 0.01853 0.16809 -0.03273 6 7 8 9 10 O O O O O Eigenvalues -- -0.91747 -0.86286 -0.81066 -0.78980 -0.71376 1 1 C 1S 0.29133 0.36344 -0.06726 0.03288 0.18413 2 1PX -0.02713 -0.05470 -0.18742 -0.06208 0.01115 3 1PY 0.03905 0.09594 -0.11744 0.09635 0.10493 4 1PZ 0.01189 0.00471 -0.06737 -0.04006 -0.07611 5 2 C 1S 0.10646 -0.13075 0.25056 -0.11834 -0.16852 6 1PX 0.10227 0.18926 0.05512 -0.16553 0.15180 7 1PY 0.02823 0.17776 -0.00575 0.29947 -0.06742 8 1PZ 0.02014 0.02046 -0.01342 -0.05372 -0.00981 9 3 C 1S 0.07522 -0.19273 -0.10542 -0.26790 0.13205 10 1PX -0.17761 0.19048 -0.00908 -0.07138 -0.12300 11 1PY -0.00922 -0.07056 0.25802 -0.23081 -0.11451 12 1PZ -0.01920 0.03432 -0.04519 -0.00673 -0.06396 13 4 C 1S -0.28852 0.29539 -0.16465 0.06763 -0.25259 14 1PX -0.07030 0.08220 0.14668 0.13988 -0.04756 15 1PY -0.02611 -0.04229 0.14886 -0.09696 0.12677 16 1PZ 0.01153 0.00752 -0.06781 -0.01471 -0.16505 17 5 H 1S -0.11051 -0.04166 -0.10835 0.23874 -0.04271 18 6 H 1S 0.14369 0.19260 -0.08434 0.03412 0.08392 19 7 C 1S -0.25397 -0.16379 -0.14640 0.30623 -0.11299 20 1PX 0.17320 -0.07646 0.21036 0.05418 -0.24037 21 1PY 0.03295 0.03937 -0.03861 0.17912 -0.02544 22 1PZ 0.02546 -0.01287 0.02792 -0.00696 -0.04689 23 8 C 1S 0.33606 -0.09228 -0.08827 0.30700 0.14888 24 1PX -0.04527 -0.15141 -0.21867 -0.08486 0.21959 25 1PY 0.00155 -0.07147 0.03907 -0.18309 0.02212 26 1PZ -0.00543 -0.01784 -0.04240 -0.00445 0.01379 27 9 H 1S -0.11668 0.15747 -0.14316 0.09589 -0.16959 28 10 C 1S 0.12028 0.29049 0.23678 -0.03170 -0.20970 29 1PX 0.12763 -0.13496 -0.03530 0.17077 0.07644 30 1PY -0.17725 0.03241 -0.06980 -0.23156 0.12775 31 1PZ 0.03092 -0.02231 -0.00300 0.03941 -0.00341 32 11 C 1S -0.33437 0.18280 -0.15475 -0.20528 0.19941 33 1PX -0.01763 -0.12665 -0.01633 0.12797 -0.08435 34 1PY -0.12732 -0.14615 -0.20540 0.15853 0.13998 35 1PZ 0.00629 -0.00911 0.00920 0.00773 -0.02701 36 12 H 1S 0.14637 -0.01064 -0.08328 0.23898 0.07108 37 13 H 1S 0.05816 0.18037 0.14703 -0.00937 -0.18260 38 14 H 1S -0.16788 0.11911 -0.10557 -0.12733 0.17407 39 15 O 1S -0.09296 -0.31914 -0.13614 -0.00979 -0.22482 40 1PX -0.11037 -0.15938 0.11969 0.06935 -0.05901 41 1PY 0.15460 0.11144 -0.26604 -0.06882 -0.04857 42 1PZ 0.03250 0.02960 -0.09914 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1S 1.10975 24 1PX 0.98387 25 1PY 1.07262 26 1PZ 1.03435 27 9 H 1S 0.80895 28 10 C 1S 1.10555 29 1PX 1.02426 30 1PY 1.00676 31 1PZ 0.97934 32 11 C 1S 1.10509 33 1PX 1.05106 34 1PY 0.98881 35 1PZ 1.01471 36 12 H 1S 0.84425 37 13 H 1S 0.85232 38 14 H 1S 0.84876 39 15 O 1S 1.87649 40 1PX 1.37315 41 1PY 1.55165 42 1PZ 1.79238 43 16 S 1S 1.84436 44 1PX 0.74190 45 1PY 0.77161 46 1PZ 1.07615 47 1D 0 0.06332 48 1D+1 0.07923 49 1D-1 0.02901 50 1D+2 0.07842 51 1D-2 0.10228 52 17 O 1S 1.88485 53 1PX 1.35578 54 1PY 1.66599 55 1PZ 1.75337 56 18 H 1S 0.86902 57 19 H 1S 0.78751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005519 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.116094 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.905279 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.615178 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851226 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840851 7 C 0.000000 0.000000 0.000000 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3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852317 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848757 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.593677 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.786293 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659991 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869017 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.787515 Mulliken charges: 1 1 C -0.005519 2 C -0.116094 3 C 0.094721 4 C -0.615178 5 H 0.148774 6 H 0.159149 7 C -0.138912 8 C -0.200582 9 H 0.191048 10 C -0.115914 11 C -0.159674 12 H 0.155749 13 H 0.147683 14 H 0.151243 15 O -0.593677 16 S 1.213707 17 O -0.659991 18 H 0.130983 19 H 0.212485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284613 2 C -0.116094 3 C 0.094721 4 C -0.211645 7 C 0.009862 8 C -0.044833 10 C 0.031768 11 C -0.008431 15 O -0.593677 16 S 1.213707 17 O -0.659991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7031 Y= -0.1219 Z= -1.6295 Tot= 4.9789 N-N= 3.398534358457D+02 E-N=-6.078935323350D+02 KE=-3.431856958630D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.158168 -0.918866 2 O -1.117116 -1.087971 3 O -1.074991 -0.952483 4 O -1.008502 -0.994654 5 O -0.983251 -0.934423 6 O -0.917471 -0.879022 7 O -0.862856 -0.832251 8 O -0.810661 -0.731507 9 O -0.789801 -0.758483 10 O -0.713759 -0.682260 11 O -0.652009 -0.592821 12 O -0.617275 -0.538350 13 O -0.596892 -0.575795 14 O -0.591813 -0.524840 15 O -0.578560 -0.564785 16 O -0.549797 -0.492862 17 O -0.534000 -0.503886 18 O -0.531886 -0.457620 19 O -0.517817 -0.455613 20 O -0.494495 -0.441347 21 O -0.484948 -0.437304 22 O -0.469326 -0.406959 23 O -0.455918 -0.428062 24 O -0.451804 -0.352667 25 O -0.410252 -0.297612 26 O -0.396362 -0.284804 27 O -0.369399 -0.389331 28 O -0.355710 -0.381892 29 O -0.324771 -0.260815 30 V -0.006052 -0.276775 31 V -0.004928 -0.274985 32 V 0.005734 -0.132937 33 V 0.028808 -0.127206 34 V 0.043896 -0.139920 35 V 0.081210 -0.241818 36 V 0.109439 -0.144005 37 V 0.116651 -0.198156 38 V 0.131911 -0.198247 39 V 0.152876 -0.228071 40 V 0.163315 -0.203861 41 V 0.165932 -0.167125 42 V 0.169867 -0.202415 43 V 0.175501 -0.206619 44 V 0.183804 -0.245084 45 V 0.185132 -0.248738 46 V 0.192346 -0.246384 47 V 0.197138 -0.208640 48 V 0.198598 -0.152954 49 V 0.200878 -0.245535 50 V 0.203007 -0.128577 51 V 0.211031 -0.241041 52 V 0.213328 -0.236328 53 V 0.214690 -0.231536 54 V 0.218365 -0.193084 55 V 0.222218 -0.133664 56 V 0.232998 -0.113237 57 V 0.264481 -0.032178 Total kinetic energy from orbitals=-3.431856958630D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8O2S1|HA3915|22-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=full||Title Card Required||0,1|C,-5.0290961113,-2.113461461,-0.10 74741863|C,-4.3414957167,-0.7730906085,-0.0585040472|C,-5.0193420922,0 .4446178864,0.1312638877|C,-6.4938312314,0.4824540195,0.3099485448|H,- 2.4123135908,-1.7084106464,-0.3560281547|H,-4.7344747949,-2.7388868503 ,0.7667363291|C,-2.9441774599,-0.7678617575,-0.2118922397|C,-4.2897694 036,1.6473615968,0.1598998881|H,-6.9367015558,1.4723438034,0.103842716 5|C,-2.9042796337,1.639713491,0.0081762497|C,-2.2281888317,0.427800621 3,-0.1782127794|H,-4.8122296143,2.5912560498,0.3093776207|H,-2.3472759 584,2.5753891122,0.0362853314|H,-1.145787937,0.419635535,-0.2951326659 |O,-6.448704363,-2.1063527802,-0.0080367295|S,-7.2053390846,-0.7733623 539,-0.8059045542|O,-8.6231846037,-0.9120413577,-0.4779879349|H,-4.767 1433931,-2.6569876668,-1.0401821514|H,-6.766613504,0.2618129869,1.3648 059352||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0722248|RMSD=7.028e-0 09|RMSF=3.276e-005|Dipole=1.7430697,0.7486463,-0.4881488|PG=C01 [X(C8H 8O2S1)]||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:08:15 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\TSLAB\exercise\3\DA EXO PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.0290961113,-2.113461461,-0.1074741863 C,0,-4.3414957167,-0.7730906085,-0.0585040472 C,0,-5.0193420922,0.4446178864,0.1312638877 C,0,-6.4938312314,0.4824540195,0.3099485448 H,0,-2.4123135908,-1.7084106464,-0.3560281547 H,0,-4.7344747949,-2.7388868503,0.7667363291 C,0,-2.9441774599,-0.7678617575,-0.2118922397 C,0,-4.2897694036,1.6473615968,0.1598998881 H,0,-6.9367015558,1.4723438034,0.1038427165 C,0,-2.9042796337,1.639713491,0.0081762497 C,0,-2.2281888317,0.4278006213,-0.1782127794 H,0,-4.8122296143,2.5912560498,0.3093776207 H,0,-2.3472759584,2.5753891122,0.0362853314 H,0,-1.145787937,0.419635535,-0.2951326659 O,0,-6.448704363,-2.1063527802,-0.0080367295 S,0,-7.2053390846,-0.7733623539,-0.8059045542 O,0,-8.6231846037,-0.9120413577,-0.4779879349 H,0,-4.7671433931,-2.6569876668,-1.0401821514 H,0,-6.766613504,0.2618129869,1.3648059352 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5072 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1145 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4231 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.1108 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4065 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4057 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4858 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.407 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1039 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.8244 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.1117 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3941 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3938 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4002 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.728 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4619 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.6676 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 116.6388 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.7824 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 102.2214 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 108.7647 calculate D2E/DX2 analytically ! ! A6 A(15,1,18) 107.2383 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.6718 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 116.9513 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.3769 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1011 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.5327 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.3653 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 113.4871 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 107.2145 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 110.6454 calculate D2E/DX2 analytically ! ! A16 A(9,4,16) 110.2801 calculate D2E/DX2 analytically ! ! A17 A(9,4,19) 104.8749 calculate D2E/DX2 analytically ! ! A18 A(16,4,19) 110.3681 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.7497 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.7362 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.5139 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.566 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.6615 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.7709 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.9481 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 120.0517 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.0002 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.8396 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.1053 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.0551 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 114.1034 calculate D2E/DX2 analytically ! ! A32 A(4,16,15) 94.4634 calculate D2E/DX2 analytically ! ! A33 A(4,16,17) 107.8397 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 104.3552 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -113.5972 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 66.3135 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 2.656 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -177.4333 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 125.6792 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -54.4101 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 36.6799 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,16) 157.5214 calculate D2E/DX2 analytically ! ! D9 D(18,1,15,16) -88.1588 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 0.4759 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -179.8726 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -179.4328 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) 0.2187 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -0.1156 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) -179.9386 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) 179.7991 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) -0.0239 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -160.1528 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,16) -38.1285 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,19) 82.2769 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,9) 20.1951 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,16) 142.2194 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,19) -97.3751 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,10) -0.2948 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,12) -179.8372 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,10) 179.3628 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,12) -0.1796 calculate D2E/DX2 analytically ! ! D28 D(3,4,16,15) 63.7165 calculate D2E/DX2 analytically ! ! D29 D(3,4,16,17) 170.3572 calculate D2E/DX2 analytically ! ! D30 D(9,4,16,15) -172.2766 calculate D2E/DX2 analytically ! ! D31 D(9,4,16,17) -65.6358 calculate D2E/DX2 analytically ! ! D32 D(19,4,16,15) -56.8651 calculate D2E/DX2 analytically ! ! D33 D(19,4,16,17) 49.7756 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) -0.0991 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) 179.8165 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) -179.9225 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) -0.0069 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) 0.1727 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) -179.7184 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) 179.7146 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) -0.1765 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) 0.025 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) -179.8907 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) 179.9162 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) 0.0005 calculate D2E/DX2 analytically ! ! D46 D(1,15,16,4) -65.6898 calculate D2E/DX2 analytically ! ! D47 D(1,15,16,17) -175.3942 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.029096 -2.113461 -0.107474 2 6 0 -4.341496 -0.773091 -0.058504 3 6 0 -5.019342 0.444618 0.131264 4 6 0 -6.493831 0.482454 0.309949 5 1 0 -2.412314 -1.708411 -0.356028 6 1 0 -4.734475 -2.738887 0.766736 7 6 0 -2.944177 -0.767862 -0.211892 8 6 0 -4.289769 1.647362 0.159900 9 1 0 -6.936702 1.472344 0.103843 10 6 0 -2.904280 1.639713 0.008176 11 6 0 -2.228189 0.427801 -0.178213 12 1 0 -4.812230 2.591256 0.309378 13 1 0 -2.347276 2.575389 0.036285 14 1 0 -1.145788 0.419636 -0.295133 15 8 0 -6.448704 -2.106353 -0.008037 16 16 0 -7.205339 -0.773362 -0.805905 17 8 0 -8.623185 -0.912041 -0.477988 18 1 0 -4.767143 -2.656988 -1.040182 19 1 0 -6.766614 0.261813 1.364806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507245 0.000000 3 C 2.569214 1.406521 0.000000 4 C 3.009729 2.518868 1.485758 0.000000 5 H 2.659586 2.164506 3.416077 4.679979 0.000000 6 H 1.114541 2.167904 3.258785 3.698787 2.777573 7 C 2.483632 1.405722 2.427791 3.799427 1.090086 8 C 3.842120 2.430836 1.407014 2.497481 3.879720 9 H 4.067138 3.435611 2.175601 1.103855 5.549664 10 C 4.314457 2.809210 2.432467 3.783543 3.403617 11 C 3.782605 2.433626 2.808308 4.293832 2.151492 12 H 4.728125 3.416981 2.163949 2.697189 4.968853 13 H 5.403531 3.898489 3.418939 4.652869 4.302218 14 H 4.640246 3.419230 3.897032 5.382531 2.477171 15 O 1.423104 2.494086 2.927445 2.608653 4.070861 16 S 2.649472 2.959765 2.672142 1.824403 4.904059 17 O 3.807645 4.304432 3.898640 2.664509 6.262906 18 H 1.110848 2.166549 3.325033 3.828890 2.629275 19 H 3.290669 2.996337 2.146625 1.111673 5.079663 6 7 8 9 10 6 H 0.000000 7 C 2.836868 0.000000 8 C 4.450302 2.789651 0.000000 9 H 4.798301 4.588950 2.653304 0.000000 10 C 4.805951 2.417941 1.393794 4.037028 0.000000 11 C 4.147566 1.394053 2.419042 4.831223 1.400204 12 H 5.350294 3.878790 1.089149 2.409894 2.153237 13 H 5.871440 3.405174 2.156339 4.720604 1.089281 14 H 4.897193 2.156683 3.405728 5.899327 2.161684 15 O 1.984680 3.756970 4.333541 3.613548 5.157153 16 S 3.527273 4.302369 3.910656 2.437827 4.998477 17 O 4.473116 5.687066 5.073059 2.977926 6.281217 18 H 1.809069 2.752829 4.493941 4.802828 4.799058 19 H 3.673074 4.261129 3.083229 1.756230 4.319338 11 12 13 14 15 11 C 0.000000 12 H 3.405224 0.000000 13 H 2.161557 2.480086 0.000000 14 H 1.088728 4.303971 2.490117 0.000000 15 O 4.925814 4.984609 6.224338 5.880813 0.000000 16 S 5.158373 4.276854 5.960218 6.196958 1.727991 17 O 6.540720 5.236069 7.198172 7.597253 2.524995 18 H 4.087200 5.419170 5.864495 4.809878 2.048456 19 H 4.796432 3.218672 5.162184 5.862933 2.755716 16 17 18 19 16 S 0.000000 17 O 1.461864 0.000000 18 H 3.089940 4.269655 0.000000 19 H 2.444597 2.867173 4.277996 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332021 1.752818 0.202761 2 6 0 -0.783997 0.744805 0.101756 3 6 0 -0.594209 -0.643541 0.223313 4 6 0 0.753968 -1.214657 0.475747 5 1 0 -2.231833 2.321912 -0.216979 6 1 0 0.207367 2.388119 1.109985 7 6 0 -2.077305 1.246756 -0.125078 8 6 0 -1.699449 -1.507042 0.111506 9 1 0 0.835940 -2.282975 0.210279 10 6 0 -2.977332 -0.997397 -0.111958 11 6 0 -3.167785 0.384716 -0.230550 12 1 0 -1.555293 -2.582293 0.207942 13 1 0 -3.827757 -1.673273 -0.192578 14 1 0 -4.165478 0.784817 -0.403339 15 8 0 1.646075 1.234685 0.376046 16 16 0 1.947273 -0.229548 -0.490704 17 8 0 3.292738 -0.624910 -0.077835 18 1 0 0.352493 2.409283 -0.693128 19 1 0 1.002217 -1.169773 1.558417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3889797 0.6907386 0.5589933 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.627428809067 3.312345090399 0.383162616011 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.481539040211 1.407477883378 0.192290645525 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.122892868661 -1.216116931028 0.421999893493 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.424792596814 -2.295369841241 0.899031378497 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.217552380574 4.387778595409 -0.410030876235 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.391867344661 4.512890534009 2.097568550669 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -3.925536915970 2.356026864202 -0.236363927216 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -3.211492619580 -2.847897253931 0.210715670321 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.579697633037 -4.314197656791 0.397368928050 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.626341964898 -1.884806289013 -0.211569689279 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -5.986245210092 0.727008561149 -0.435677268580 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.939077178023 -4.879826626737 0.392953680576 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.233412732029 -3.162028397967 -0.363918818528 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -7.871612355928 1.483089499106 -0.762200988084 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.110630042198 2.333216044184 0.710624203091 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 3.679812774407 -0.433782017235 -0.927296215958 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 6.222372233857 -1.180908075667 -0.147086106601 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.666114391996 4.552885529092 -1.309822953761 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.893915959099 -2.210551451977 2.944981248095 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8534358457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\DA EXO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722248074361E-01 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.74D-01 Max=3.68D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.92D-02 Max=4.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.12D-02 Max=1.14D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.09D-03 Max=4.48D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.16D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.99D-04 Max=3.14D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.73D-05 Max=1.18D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.39D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.60D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.62D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.49D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.56D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.03D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15817 -1.11712 -1.07499 -1.00850 -0.98325 Alpha occ. eigenvalues -- -0.91747 -0.86286 -0.81066 -0.78980 -0.71376 Alpha occ. eigenvalues -- -0.65201 -0.61727 -0.59689 -0.59181 -0.57856 Alpha occ. eigenvalues -- -0.54980 -0.53400 -0.53189 -0.51782 -0.49449 Alpha occ. eigenvalues -- -0.48495 -0.46933 -0.45592 -0.45180 -0.41025 Alpha occ. eigenvalues -- -0.39636 -0.36940 -0.35571 -0.32477 Alpha virt. eigenvalues -- -0.00605 -0.00493 0.00573 0.02881 0.04390 Alpha virt. eigenvalues -- 0.08121 0.10944 0.11665 0.13191 0.15288 Alpha virt. eigenvalues -- 0.16332 0.16593 0.16987 0.17550 0.18380 Alpha virt. eigenvalues -- 0.18513 0.19235 0.19714 0.19860 0.20088 Alpha virt. eigenvalues -- 0.20301 0.21103 0.21333 0.21469 0.21837 Alpha virt. eigenvalues -- 0.22222 0.23300 0.26448 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15817 -1.11712 -1.07499 -1.00850 -0.98325 1 1 C 1S 0.09712 0.21317 0.37904 -0.18046 -0.18913 2 1PX 0.03738 -0.02782 0.15448 -0.01357 0.23639 3 1PY -0.05852 -0.06399 -0.08103 -0.02158 0.00265 4 1PZ -0.00483 -0.00298 0.01120 0.00150 0.02005 5 2 C 1S 0.10307 0.39781 0.06261 -0.06792 -0.39782 6 1PX 0.03272 -0.05552 0.15702 0.10025 0.00695 7 1PY -0.02797 -0.06220 0.06980 -0.18728 -0.08288 8 1PZ 0.00286 -0.00646 0.01452 0.02627 0.00489 9 3 C 1S 0.13955 0.37559 -0.04168 0.39511 -0.09961 10 1PX 0.04670 -0.08569 0.10830 0.09272 -0.08438 11 1PY 0.01180 0.06013 0.04936 -0.12618 -0.15066 12 1PZ -0.00039 -0.01847 0.01064 0.01965 -0.00329 13 4 C 1S 0.22734 0.11352 0.04032 0.42945 -0.08302 14 1PX 0.05464 -0.09200 -0.00134 -0.10825 0.01633 15 1PY 0.06452 0.03324 0.04059 0.01775 -0.02529 16 1PZ -0.03951 -0.00817 -0.00014 -0.02017 0.00499 17 5 H 1S 0.00972 0.10026 -0.02898 -0.13924 -0.11903 18 6 H 1S 0.02639 0.07892 0.13770 -0.08389 -0.08818 19 7 C 1S 0.03530 0.33099 -0.13217 -0.32112 -0.23971 20 1PX 0.01623 0.04213 0.06473 0.04057 -0.16490 21 1PY -0.01529 -0.11423 0.07238 0.02364 -0.04249 22 1PZ 0.00275 0.01322 0.00410 0.00457 -0.02210 23 8 C 1S 0.05301 0.31679 -0.19383 0.22098 0.27082 24 1PX 0.02335 0.00207 0.04982 0.15214 -0.13561 25 1PY 0.02025 0.12336 -0.05297 0.00389 0.00074 26 1PZ 0.00123 -0.00803 0.01053 0.02205 -0.02061 27 9 H 1S 0.08142 0.03817 -0.00241 0.18598 -0.02426 28 10 C 1S 0.02539 0.29492 -0.24275 -0.09940 0.39393 29 1PX 0.01476 0.09600 -0.04941 0.06596 0.03538 30 1PY 0.00626 0.07121 -0.04782 -0.10829 -0.00984 31 1PZ 0.00160 0.00946 -0.00419 0.01692 0.00567 32 11 C 1S 0.02295 0.29643 -0.22918 -0.30045 0.16197 33 1PX 0.01367 0.11350 -0.05199 -0.05248 -0.05128 34 1PY -0.00414 -0.03817 0.04331 -0.03852 -0.16102 35 1PZ 0.00214 0.01915 -0.01059 -0.00511 0.00273 36 12 H 1S 0.01919 0.09197 -0.06054 0.11279 0.11262 37 13 H 1S 0.00547 0.08233 -0.07927 -0.03764 0.16843 38 14 H 1S 0.00470 0.08273 -0.07429 -0.12044 0.06726 39 15 O 1S 0.25817 0.11781 0.58333 -0.16904 0.44971 40 1PX -0.02075 -0.09226 -0.21302 0.05114 0.00503 41 1PY -0.11654 0.01918 0.01755 -0.05200 -0.03102 42 1PZ -0.06438 -0.01217 -0.06823 0.01625 -0.04076 43 16 S 1S 0.59355 -0.09425 -0.00929 0.04053 0.01668 44 1PX 0.16685 -0.14672 -0.17660 -0.16331 -0.01642 45 1PY -0.04345 0.04386 0.14267 -0.06757 0.11394 46 1PZ 0.19359 -0.01555 0.03062 0.02858 0.02893 47 1D 0 -0.03497 0.00886 0.00694 0.00657 0.00185 48 1D+1 0.01599 -0.01550 -0.02106 -0.02057 -0.00320 49 1D-1 -0.00401 0.00357 0.01332 -0.00619 0.01605 50 1D+2 0.04048 -0.01666 -0.02912 -0.00903 -0.02014 51 1D-2 -0.02855 0.01133 0.00441 0.02511 -0.00311 52 17 O 1S 0.52183 -0.22734 -0.27029 -0.20579 -0.08276 53 1PX -0.27613 0.08962 0.08580 0.03391 0.02016 54 1PY 0.07915 -0.02636 -0.01290 -0.03083 0.01409 55 1PZ -0.05849 0.02940 0.03658 0.02594 0.01148 56 18 H 1S 0.03241 0.08042 0.14071 -0.08814 -0.08941 57 19 H 1S 0.09221 0.04040 0.01853 0.16809 -0.03273 6 7 8 9 10 O O O O O Eigenvalues -- -0.91747 -0.86286 -0.81066 -0.78980 -0.71376 1 1 C 1S 0.29133 0.36344 -0.06726 0.03288 0.18413 2 1PX -0.02713 -0.05470 -0.18742 -0.06208 0.01115 3 1PY 0.03905 0.09594 -0.11744 0.09635 0.10493 4 1PZ 0.01189 0.00471 -0.06737 -0.04006 -0.07611 5 2 C 1S 0.10646 -0.13075 0.25056 -0.11834 -0.16852 6 1PX 0.10227 0.18926 0.05512 -0.16553 0.15180 7 1PY 0.02823 0.17776 -0.00575 0.29947 -0.06742 8 1PZ 0.02014 0.02046 -0.01342 -0.05372 -0.00981 9 3 C 1S 0.07522 -0.19273 -0.10542 -0.26790 0.13205 10 1PX -0.17761 0.19048 -0.00908 -0.07138 -0.12300 11 1PY -0.00922 -0.07056 0.25802 -0.23081 -0.11451 12 1PZ -0.01920 0.03432 -0.04519 -0.00673 -0.06396 13 4 C 1S -0.28852 0.29539 -0.16465 0.06763 -0.25259 14 1PX -0.07030 0.08220 0.14668 0.13988 -0.04756 15 1PY -0.02611 -0.04229 0.14886 -0.09696 0.12677 16 1PZ 0.01153 0.00752 -0.06781 -0.01471 -0.16505 17 5 H 1S -0.11051 -0.04166 -0.10835 0.23874 -0.04271 18 6 H 1S 0.14369 0.19260 -0.08434 0.03412 0.08392 19 7 C 1S -0.25397 -0.16379 -0.14640 0.30623 -0.11299 20 1PX 0.17320 -0.07646 0.21036 0.05418 -0.24037 21 1PY 0.03295 0.03937 -0.03861 0.17912 -0.02544 22 1PZ 0.02546 -0.01287 0.02792 -0.00696 -0.04689 23 8 C 1S 0.33606 -0.09228 -0.08827 0.30700 0.14888 24 1PX -0.04527 -0.15141 -0.21867 -0.08486 0.21959 25 1PY 0.00155 -0.07147 0.03907 -0.18309 0.02212 26 1PZ -0.00543 -0.01784 -0.04240 -0.00445 0.01379 27 9 H 1S -0.11668 0.15747 -0.14316 0.09589 -0.16959 28 10 C 1S 0.12028 0.29049 0.23678 -0.03170 -0.20970 29 1PX 0.12763 -0.13496 -0.03530 0.17077 0.07644 30 1PY -0.17725 0.03241 -0.06980 -0.23156 0.12775 31 1PZ 0.03092 -0.02231 -0.00300 0.03941 -0.00341 32 11 C 1S -0.33437 0.18280 -0.15475 -0.20528 0.19941 33 1PX -0.01763 -0.12665 -0.01633 0.12797 -0.08435 34 1PY -0.12732 -0.14615 -0.20540 0.15853 0.13998 35 1PZ 0.00629 -0.00911 0.00920 0.00773 -0.02701 36 12 H 1S 0.14637 -0.01064 -0.08328 0.23898 0.07108 37 13 H 1S 0.05816 0.18037 0.14703 -0.00937 -0.18260 38 14 H 1S -0.16788 0.11911 -0.10557 -0.12733 0.17407 39 15 O 1S -0.09296 -0.31914 -0.13614 -0.00979 -0.22482 40 1PX -0.11037 -0.15938 0.11969 0.06935 -0.05901 41 1PY 0.15460 0.11144 -0.26604 -0.06882 -0.04857 42 1PZ 0.03250 0.02960 -0.09914 -0.04600 -0.13913 43 16 S 1S -0.18509 0.04606 0.34143 0.19030 0.32204 44 1PX 0.18257 -0.08142 -0.10873 -0.05135 -0.01323 45 1PY -0.02012 -0.16747 0.10039 0.00270 0.05801 46 1PZ -0.08225 -0.00166 0.04854 0.03296 -0.06968 47 1D 0 -0.00933 0.00100 0.00597 0.00455 -0.00789 48 1D+1 0.02596 -0.01090 -0.01335 -0.00674 0.00323 49 1D-1 -0.00695 -0.02867 0.01895 0.00181 0.00689 50 1D+2 0.02956 0.01224 -0.02465 -0.02130 0.00379 51 1D-2 -0.02513 0.01402 0.00610 0.01105 -0.00907 52 17 O 1S 0.32004 -0.04474 -0.33333 -0.22215 -0.24509 53 1PX -0.00099 -0.02170 -0.08646 -0.06711 -0.14124 54 1PY 0.00780 -0.04552 0.04983 0.01337 0.06869 55 1PZ -0.03349 0.00178 -0.00066 -0.00027 -0.07149 56 18 H 1S 0.13318 0.18682 -0.04024 0.06935 0.16059 57 19 H 1S -0.12905 0.14307 -0.08930 0.03761 -0.21474 11 12 13 14 15 O O O O O Eigenvalues -- -0.65201 -0.61727 -0.59689 -0.59181 -0.57856 1 1 C 1S 0.01832 0.06604 0.04864 -0.04512 0.06321 2 1PX 0.21771 -0.17864 -0.23203 -0.02826 -0.03780 3 1PY 0.14623 0.22714 -0.10288 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0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.55165 42 1PZ 0.00000 1.79238 43 16 S 1S 0.00000 0.00000 1.84436 44 1PX 0.00000 0.00000 0.00000 0.74190 45 1PY 0.00000 0.00000 0.00000 0.00000 0.77161 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.07615 47 1D 0 0.00000 0.06332 48 1D+1 0.00000 0.00000 0.07923 49 1D-1 0.00000 0.00000 0.00000 0.02901 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.07842 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.10228 52 17 O 1S 0.00000 1.88485 53 1PX 0.00000 0.00000 1.35578 54 1PY 0.00000 0.00000 0.00000 1.66599 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.75337 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86902 57 19 H 1S 0.00000 0.78751 Gross orbital populations: 1 1 1 C 1S 1.09237 2 1PX 0.79432 3 1PY 0.98517 4 1PZ 1.13366 5 2 C 1S 1.10506 6 1PX 0.98371 7 1PY 0.98488 8 1PZ 1.04244 9 3 C 1S 1.07991 10 1PX 0.92281 11 1PY 0.94062 12 1PZ 0.96194 13 4 C 1S 1.13262 14 1PX 1.09548 15 1PY 1.17522 16 1PZ 1.21185 17 5 H 1S 0.85123 18 6 H 1S 0.84085 19 7 C 1S 1.10542 20 1PX 0.96954 21 1PY 1.06489 22 1PZ 0.99907 23 8 C 1S 1.10975 24 1PX 0.98387 25 1PY 1.07262 26 1PZ 1.03435 27 9 H 1S 0.80895 28 10 C 1S 1.10555 29 1PX 1.02426 30 1PY 1.00676 31 1PZ 0.97934 32 11 C 1S 1.10509 33 1PX 1.05106 34 1PY 0.98881 35 1PZ 1.01471 36 12 H 1S 0.84425 37 13 H 1S 0.85232 38 14 H 1S 0.84876 39 15 O 1S 1.87649 40 1PX 1.37315 41 1PY 1.55165 42 1PZ 1.79238 43 16 S 1S 1.84436 44 1PX 0.74190 45 1PY 0.77161 46 1PZ 1.07615 47 1D 0 0.06332 48 1D+1 0.07923 49 1D-1 0.02901 50 1D+2 0.07842 51 1D-2 0.10228 52 17 O 1S 1.88485 53 1PX 1.35578 54 1PY 1.66599 55 1PZ 1.75337 56 18 H 1S 0.86902 57 19 H 1S 0.78751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005519 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.116094 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.905279 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.615178 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851226 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840851 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.138912 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.200582 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.808952 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.115914 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159674 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844251 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852317 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848757 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.593677 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.786293 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659991 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869017 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.787515 Mulliken charges: 1 1 C -0.005519 2 C -0.116094 3 C 0.094721 4 C -0.615178 5 H 0.148774 6 H 0.159149 7 C -0.138912 8 C -0.200582 9 H 0.191048 10 C -0.115914 11 C -0.159674 12 H 0.155749 13 H 0.147683 14 H 0.151243 15 O -0.593677 16 S 1.213707 17 O -0.659991 18 H 0.130983 19 H 0.212485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284613 2 C -0.116094 3 C 0.094721 4 C -0.211645 7 C 0.009862 8 C -0.044833 10 C 0.031768 11 C -0.008431 15 O -0.593677 16 S 1.213707 17 O -0.659991 APT charges: 1 1 C 0.116632 2 C -0.119083 3 C 0.210696 4 C -0.838186 5 H 0.173157 6 H 0.133110 7 C -0.126114 8 C -0.256063 9 H 0.218817 10 C -0.121183 11 C -0.248577 12 H 0.183270 13 H 0.185371 14 H 0.194222 15 O -0.779936 16 S 1.562828 17 O -0.806135 18 H 0.097829 19 H 0.219329 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.347572 2 C -0.119083 3 C 0.210696 4 C -0.400040 7 C 0.047043 8 C -0.072793 10 C 0.064189 11 C -0.054356 15 O -0.779936 16 S 1.562828 17 O -0.806135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7031 Y= -0.1219 Z= -1.6295 Tot= 4.9789 N-N= 3.398534358457D+02 E-N=-6.078935323330D+02 KE=-3.431856958582D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.158168 -0.918866 2 O -1.117116 -1.087971 3 O -1.074991 -0.952483 4 O -1.008502 -0.994654 5 O -0.983251 -0.934423 6 O -0.917471 -0.879022 7 O -0.862856 -0.832251 8 O -0.810661 -0.731507 9 O -0.789801 -0.758483 10 O -0.713759 -0.682260 11 O -0.652009 -0.592821 12 O -0.617275 -0.538350 13 O -0.596892 -0.575795 14 O -0.591813 -0.524840 15 O -0.578560 -0.564785 16 O -0.549797 -0.492862 17 O -0.534000 -0.503886 18 O -0.531886 -0.457620 19 O -0.517817 -0.455613 20 O -0.494495 -0.441347 21 O -0.484948 -0.437304 22 O -0.469326 -0.406959 23 O -0.455918 -0.428062 24 O -0.451804 -0.352667 25 O -0.410252 -0.297612 26 O -0.396362 -0.284804 27 O -0.369399 -0.389331 28 O -0.355710 -0.381892 29 O -0.324771 -0.260815 30 V -0.006052 -0.276775 31 V -0.004928 -0.274985 32 V 0.005734 -0.132937 33 V 0.028808 -0.127206 34 V 0.043896 -0.139920 35 V 0.081210 -0.241818 36 V 0.109439 -0.144005 37 V 0.116651 -0.198156 38 V 0.131911 -0.198247 39 V 0.152876 -0.228071 40 V 0.163315 -0.203861 41 V 0.165932 -0.167125 42 V 0.169867 -0.202415 43 V 0.175501 -0.206619 44 V 0.183804 -0.245084 45 V 0.185132 -0.248738 46 V 0.192346 -0.246384 47 V 0.197138 -0.208640 48 V 0.198598 -0.152954 49 V 0.200878 -0.245535 50 V 0.203007 -0.128577 51 V 0.211031 -0.241041 52 V 0.213328 -0.236328 53 V 0.214690 -0.231536 54 V 0.218365 -0.193084 55 V 0.222218 -0.133664 56 V 0.232998 -0.113237 57 V 0.264481 -0.032178 Total kinetic energy from orbitals=-3.431856958582D+01 Exact polarizability: 140.683 -3.817 106.203 4.293 -1.574 36.242 Approx polarizability: 107.076 -6.104 96.394 6.144 -0.845 27.270 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.7115 -0.1257 -0.0353 1.4713 2.0036 4.2416 Low frequencies --- 46.2453 96.7243 136.5095 Diagonal vibrational polarizability: 23.1499806 21.8434426 130.5226290 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.2445 96.7243 136.5094 Red. masses -- 3.6525 6.3705 2.7423 Frc consts -- 0.0046 0.0351 0.0301 IR Inten -- 8.7696 1.2986 1.4003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.21 -0.04 0.01 0.04 -0.02 -0.02 0.18 2 6 0.01 0.01 0.08 -0.03 0.01 0.07 0.00 -0.03 -0.03 3 6 0.01 0.01 0.12 -0.01 0.01 -0.05 -0.02 -0.02 -0.02 4 6 0.01 0.06 0.20 -0.02 0.04 0.03 -0.01 -0.05 -0.15 5 1 0.03 -0.01 -0.09 -0.09 0.02 0.37 0.06 -0.02 -0.25 6 1 0.07 -0.23 0.39 0.12 -0.16 0.18 -0.01 -0.31 0.38 7 6 0.03 -0.01 -0.05 -0.06 0.02 0.21 0.02 -0.01 -0.13 8 6 0.03 0.00 0.03 0.01 -0.01 -0.19 -0.05 0.00 0.12 9 1 0.03 0.02 0.38 -0.01 0.01 0.13 -0.03 -0.02 -0.32 10 6 0.05 -0.02 -0.11 0.00 -0.01 -0.10 -0.05 0.02 0.13 11 6 0.05 -0.02 -0.15 -0.04 0.01 0.14 0.00 0.01 -0.06 12 1 0.03 0.00 0.06 0.05 -0.02 -0.35 -0.08 0.01 0.22 13 1 0.06 -0.03 -0.19 0.02 -0.02 -0.21 -0.08 0.04 0.26 14 1 0.06 -0.03 -0.27 -0.06 0.01 0.26 0.02 0.02 -0.14 15 8 0.05 0.03 -0.09 0.05 0.11 -0.39 0.02 0.02 -0.08 16 16 -0.08 -0.03 -0.02 0.05 -0.09 -0.01 0.04 0.02 -0.04 17 8 -0.04 -0.01 -0.17 0.00 0.01 0.27 0.00 0.04 0.11 18 1 -0.11 0.24 0.38 -0.25 0.18 0.15 -0.09 0.25 0.38 19 1 0.05 0.25 0.18 -0.05 0.13 0.03 0.03 -0.23 -0.16 4 5 6 A A A Frequencies -- 212.1342 232.5053 291.7615 Red. masses -- 10.2223 2.9844 7.1418 Frc consts -- 0.2710 0.0951 0.3582 IR Inten -- 14.1886 9.4158 4.5995 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.06 0.00 0.02 -0.07 0.05 0.04 -0.08 2 6 0.04 -0.08 0.07 -0.01 0.01 0.17 0.19 -0.12 -0.03 3 6 -0.01 -0.09 0.08 -0.01 0.02 0.15 0.05 -0.14 0.00 4 6 -0.02 -0.18 0.05 0.01 -0.05 -0.11 0.00 -0.19 0.00 5 1 0.18 0.05 0.11 -0.04 0.01 0.25 0.30 -0.04 -0.10 6 1 0.08 0.04 -0.14 0.07 0.21 -0.19 -0.07 0.10 -0.13 7 6 0.08 0.03 0.06 -0.02 0.00 0.14 0.23 -0.05 -0.04 8 6 -0.10 0.02 0.03 -0.01 0.01 0.16 0.02 -0.09 -0.09 9 1 -0.10 -0.17 0.02 -0.06 0.00 -0.35 0.09 -0.13 -0.26 10 6 -0.05 0.12 -0.08 0.03 -0.02 -0.12 0.05 0.02 0.02 11 6 0.03 0.13 -0.05 0.03 -0.02 -0.15 0.16 0.04 0.09 12 1 -0.21 0.00 0.05 -0.02 0.02 0.30 -0.03 -0.11 -0.20 13 1 -0.08 0.17 -0.17 0.06 -0.03 -0.32 -0.01 0.10 0.04 14 1 0.07 0.20 -0.12 0.06 -0.04 -0.38 0.17 0.13 0.20 15 8 -0.03 -0.17 -0.02 0.00 0.02 -0.04 0.09 0.20 -0.06 16 16 -0.07 -0.17 -0.02 0.01 0.03 -0.04 -0.22 0.09 0.07 17 8 0.16 0.62 0.00 -0.04 -0.06 0.05 -0.24 0.01 0.06 18 1 0.04 -0.20 -0.14 -0.05 -0.16 -0.21 -0.04 -0.01 -0.12 19 1 0.00 -0.20 0.05 0.15 -0.30 -0.13 0.00 -0.46 0.00 7 8 9 A A A Frequencies -- 309.5756 358.1902 412.9695 Red. masses -- 8.1739 3.4695 2.8995 Frc consts -- 0.4615 0.2623 0.2913 IR Inten -- 21.0526 24.4926 18.1462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 0.05 -0.02 0.12 0.01 -0.06 -0.01 0.00 2 6 0.02 0.19 -0.02 -0.02 0.12 0.00 -0.05 -0.02 0.23 3 6 0.10 0.20 -0.02 0.04 0.13 0.01 0.01 -0.02 0.19 4 6 0.01 0.03 -0.06 -0.05 -0.14 -0.05 0.05 -0.02 0.01 5 1 -0.15 0.02 -0.11 -0.14 0.00 -0.10 0.12 -0.02 -0.54 6 1 0.14 0.10 0.07 0.03 0.07 0.05 0.04 0.18 -0.13 7 6 -0.02 0.05 -0.05 -0.07 0.02 -0.04 0.02 0.00 -0.15 8 6 0.24 0.05 -0.02 0.09 0.07 -0.03 0.03 0.01 -0.16 9 1 -0.14 -0.02 0.08 -0.23 -0.07 -0.48 0.01 0.00 -0.07 10 6 0.19 -0.08 0.05 0.06 -0.04 0.02 0.00 0.05 0.07 11 6 0.08 -0.10 0.04 -0.02 -0.05 0.01 -0.02 0.04 0.02 12 1 0.38 0.07 -0.05 0.18 0.07 -0.07 0.04 -0.03 -0.57 13 1 0.25 -0.16 0.11 0.10 -0.10 0.05 -0.02 0.05 0.16 14 1 0.03 -0.21 0.08 -0.05 -0.12 0.03 -0.02 0.04 0.01 15 8 -0.08 -0.22 0.11 -0.03 0.05 -0.06 -0.07 -0.02 -0.02 16 16 -0.14 -0.10 -0.18 -0.02 -0.09 0.14 0.04 0.01 -0.04 17 8 -0.21 0.07 0.24 0.08 0.00 -0.13 0.01 -0.03 0.01 18 1 0.22 0.16 0.08 -0.02 0.16 0.05 -0.14 -0.20 -0.14 19 1 0.14 0.12 -0.08 -0.12 -0.62 -0.03 0.20 -0.09 -0.02 10 11 12 A A A Frequencies -- 434.7731 455.0738 568.6425 Red. masses -- 5.3973 2.5718 6.0210 Frc consts -- 0.6011 0.3138 1.1471 IR Inten -- 2.4351 2.1115 1.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.02 0.01 -0.04 0.03 0.00 -0.06 0.01 0.01 2 6 0.02 0.11 0.14 -0.01 -0.01 0.08 -0.04 0.03 0.08 3 6 -0.15 0.08 0.01 0.04 -0.03 -0.17 -0.23 -0.01 -0.04 4 6 -0.15 0.09 -0.04 0.01 0.00 0.00 -0.20 0.14 -0.10 5 1 -0.14 -0.11 -0.18 -0.01 0.04 0.31 0.08 0.20 -0.23 6 1 0.33 0.17 -0.13 0.00 0.13 -0.06 -0.01 0.08 -0.03 7 6 -0.04 -0.08 -0.03 0.01 0.03 0.12 0.11 0.23 -0.05 8 6 -0.09 -0.03 -0.09 0.03 -0.02 -0.07 -0.02 -0.30 0.06 9 1 -0.17 0.10 -0.09 0.08 -0.03 0.16 -0.19 0.13 -0.05 10 6 -0.15 -0.15 0.07 0.01 0.03 0.19 0.13 -0.07 -0.02 11 6 -0.03 -0.14 -0.05 0.06 0.00 -0.19 0.32 0.00 0.10 12 1 0.06 -0.02 -0.26 0.03 -0.02 -0.12 0.05 -0.27 0.09 13 1 -0.16 -0.15 0.20 -0.06 0.07 0.56 -0.03 0.15 -0.18 14 1 0.00 -0.11 -0.17 0.11 -0.02 -0.55 0.26 -0.08 0.16 15 8 0.31 0.03 0.03 -0.05 0.02 -0.01 -0.10 -0.01 -0.02 16 16 -0.02 0.01 0.00 -0.01 -0.02 0.02 0.03 -0.02 0.03 17 8 0.00 0.08 0.00 0.00 -0.01 -0.01 0.05 0.00 -0.03 18 1 0.25 -0.22 -0.14 -0.08 -0.07 -0.07 -0.10 -0.04 -0.04 19 1 -0.18 0.04 -0.04 -0.12 0.15 0.03 -0.31 0.20 -0.07 13 14 15 A A A Frequencies -- 587.0194 644.2629 682.1860 Red. masses -- 5.6875 3.3989 6.3827 Frc consts -- 1.1547 0.8312 1.7501 IR Inten -- 11.8044 21.9844 77.0202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.34 0.04 0.02 0.04 -0.07 -0.06 0.02 0.00 2 6 0.21 0.05 0.08 0.07 0.02 -0.19 -0.03 -0.05 -0.19 3 6 -0.01 -0.01 -0.04 -0.07 0.03 0.22 -0.06 -0.01 0.21 4 6 -0.01 -0.02 -0.02 -0.06 0.00 0.09 0.01 0.03 -0.04 5 1 0.12 -0.20 -0.09 -0.04 0.01 0.37 -0.06 0.08 0.28 6 1 -0.03 0.39 -0.01 0.02 -0.27 0.16 -0.50 -0.05 -0.01 7 6 0.18 -0.20 0.00 0.04 0.00 0.09 -0.06 0.06 0.04 8 6 -0.14 0.08 0.01 -0.03 -0.02 -0.09 0.01 -0.10 -0.04 9 1 -0.01 -0.07 0.24 -0.14 0.06 -0.19 -0.16 0.00 -0.07 10 6 -0.22 -0.09 -0.06 -0.07 -0.05 0.07 0.05 0.03 0.05 11 6 0.05 -0.08 0.05 0.09 -0.04 -0.06 -0.01 0.03 -0.05 12 1 -0.12 0.08 0.10 0.06 -0.03 -0.42 0.02 -0.12 -0.38 13 1 -0.21 -0.07 -0.13 -0.12 0.01 0.17 0.01 0.07 0.08 14 1 0.14 0.18 0.11 0.13 0.01 -0.21 -0.03 -0.06 -0.14 15 8 -0.17 0.08 0.06 -0.07 -0.14 -0.05 0.09 0.34 0.22 16 16 0.05 -0.08 -0.05 0.03 0.08 0.00 0.01 -0.18 -0.11 17 8 0.05 -0.03 0.00 0.01 -0.01 0.00 0.03 0.00 0.02 18 1 -0.06 0.31 0.02 0.13 0.33 0.17 -0.05 0.09 0.06 19 1 -0.02 0.26 -0.02 0.12 -0.24 0.03 0.26 -0.04 -0.08 16 17 18 A A A Frequencies -- 769.1334 796.8702 825.9613 Red. masses -- 4.4121 1.2868 4.8390 Frc consts -- 1.5378 0.4814 1.9450 IR Inten -- 23.8387 52.2268 15.0593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.03 0.01 0.03 -0.03 -0.10 -0.24 0.00 2 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.05 -0.01 0.00 3 6 0.01 0.00 0.05 0.00 -0.01 -0.03 0.09 0.10 -0.06 4 6 0.17 0.34 -0.23 -0.03 -0.08 -0.01 0.06 -0.02 0.06 5 1 0.15 -0.10 -0.14 0.03 -0.02 -0.38 -0.02 0.11 -0.22 6 1 -0.05 -0.16 0.05 -0.01 -0.08 0.05 -0.26 -0.20 -0.03 7 6 0.06 -0.10 0.05 -0.02 0.01 0.05 0.04 0.15 0.02 8 6 0.00 0.04 0.02 0.00 -0.01 0.05 -0.05 0.26 -0.01 9 1 0.25 0.33 -0.33 0.00 -0.12 0.23 -0.04 0.00 -0.06 10 6 -0.03 0.02 0.03 0.01 0.02 0.06 -0.19 -0.17 0.00 11 6 -0.02 0.01 0.02 -0.03 0.01 0.05 0.25 -0.10 0.08 12 1 0.04 0.01 -0.34 0.05 -0.04 -0.36 0.18 0.27 -0.02 13 1 0.04 -0.02 -0.29 0.10 -0.03 -0.52 -0.15 -0.15 -0.23 14 1 0.07 0.10 -0.29 0.05 -0.06 -0.54 0.31 -0.01 -0.23 15 8 -0.04 -0.05 -0.03 0.01 0.00 0.00 -0.01 0.07 0.02 16 16 -0.08 -0.08 0.11 0.01 0.02 0.00 0.00 -0.01 -0.02 17 8 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 0.01 18 1 0.00 0.05 0.05 0.05 0.13 0.06 -0.16 -0.27 -0.05 19 1 0.12 0.17 -0.16 -0.08 0.15 0.00 0.05 -0.17 0.05 19 20 21 A A A Frequencies -- 860.5808 867.5788 897.3836 Red. masses -- 3.2120 1.7650 1.3840 Frc consts -- 1.4015 0.7827 0.6567 IR Inten -- 29.3995 65.5871 18.5559 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 -0.01 0.02 0.07 0.00 -0.01 0.01 0.07 2 6 -0.09 0.07 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 3 6 0.01 -0.09 0.04 0.00 -0.04 -0.07 0.01 -0.01 -0.05 4 6 0.23 -0.09 -0.08 0.08 0.08 0.15 0.01 0.02 0.05 5 1 -0.25 0.17 0.07 0.00 0.01 -0.30 -0.09 0.04 0.53 6 1 0.17 0.08 0.02 0.05 0.05 0.01 0.07 0.23 -0.10 7 6 -0.08 0.20 -0.04 -0.03 0.04 0.03 0.01 0.00 -0.09 8 6 -0.07 -0.07 0.00 -0.03 -0.08 -0.04 -0.02 -0.01 0.09 9 1 0.40 -0.16 0.29 0.19 0.21 -0.50 0.08 0.06 -0.14 10 6 -0.12 -0.07 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.06 11 6 0.05 -0.04 -0.01 -0.02 0.01 0.04 0.00 0.00 -0.03 12 1 -0.13 -0.09 -0.09 -0.12 -0.06 0.25 0.06 -0.05 -0.52 13 1 -0.21 0.04 0.06 -0.06 0.05 -0.08 0.05 -0.02 -0.43 14 1 -0.02 -0.10 0.18 0.02 -0.03 -0.31 -0.03 0.01 0.16 15 8 0.04 -0.03 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 16 16 -0.03 0.00 0.05 0.00 -0.02 -0.04 0.00 0.00 -0.01 17 8 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.14 0.16 0.05 0.05 0.09 0.02 -0.02 -0.20 -0.10 19 1 0.41 0.23 -0.11 -0.05 -0.53 0.16 -0.11 -0.17 0.07 22 23 24 A A A Frequencies -- 939.5660 968.7856 985.0012 Red. masses -- 1.6331 1.6789 1.6850 Frc consts -- 0.8494 0.9284 0.9632 IR Inten -- 0.5702 9.3987 0.0317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.14 0.01 -0.01 -0.12 0.00 0.00 -0.03 2 6 0.02 -0.01 -0.10 -0.02 0.01 0.11 -0.01 0.00 0.04 3 6 -0.01 0.01 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.02 0.01 0.17 -0.07 0.03 0.52 -0.06 0.03 0.40 6 1 0.07 0.40 -0.18 -0.02 -0.33 0.15 0.00 -0.09 0.04 7 6 0.00 0.00 -0.03 0.02 -0.01 -0.11 0.02 -0.01 -0.10 8 6 0.01 -0.01 -0.10 0.01 -0.01 -0.10 -0.01 0.01 0.07 9 1 -0.11 -0.04 0.08 -0.03 -0.01 0.01 0.05 0.01 -0.01 10 6 0.00 0.00 0.03 -0.01 0.01 0.10 0.02 -0.01 -0.14 11 6 -0.01 0.01 0.09 0.00 0.00 0.03 -0.02 0.01 0.15 12 1 -0.06 0.03 0.44 -0.06 0.03 0.44 0.04 -0.02 -0.27 13 1 0.02 0.00 -0.14 0.07 -0.03 -0.45 -0.08 0.03 0.56 14 1 0.07 -0.04 -0.49 0.02 0.00 -0.11 0.09 -0.04 -0.58 15 8 0.00 -0.02 -0.04 0.00 0.01 0.03 0.00 0.00 0.01 16 16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.37 -0.19 -0.03 0.30 0.15 -0.02 0.08 0.04 19 1 0.21 0.10 -0.07 0.04 0.03 -0.02 -0.08 -0.01 0.02 25 26 27 A A A Frequencies -- 1038.4983 1071.5011 1082.2365 Red. masses -- 1.3723 15.8412 2.5012 Frc consts -- 0.8720 10.7158 1.7260 IR Inten -- 4.0480 243.8958 22.5232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.17 -0.05 0.02 0.02 -0.04 0.00 2 6 -0.03 0.04 -0.03 0.06 -0.01 0.01 -0.10 0.11 -0.01 3 6 -0.04 -0.06 0.08 0.04 0.04 0.04 -0.06 -0.13 -0.05 4 6 -0.02 -0.03 -0.04 0.06 -0.02 -0.01 -0.03 0.02 0.04 5 1 -0.10 0.00 0.01 0.07 0.05 0.02 -0.34 -0.08 -0.05 6 1 0.00 0.04 -0.02 0.02 -0.02 0.01 0.05 0.00 0.00 7 6 0.04 0.02 0.01 -0.07 0.03 -0.01 0.13 0.00 0.02 8 6 0.06 0.05 -0.03 -0.06 -0.06 -0.01 0.12 0.03 0.03 9 1 0.63 0.04 -0.04 0.03 0.00 -0.01 -0.35 0.00 -0.05 10 6 -0.02 0.04 0.00 0.00 -0.06 0.01 -0.05 0.14 -0.02 11 6 0.00 -0.06 0.00 -0.03 0.06 -0.01 -0.01 -0.15 0.01 12 1 -0.06 0.04 0.11 0.06 -0.04 0.04 -0.40 -0.06 -0.11 13 1 0.11 -0.12 0.01 -0.13 0.10 -0.02 0.19 -0.17 0.03 14 1 0.03 0.03 0.00 -0.11 -0.14 -0.01 0.14 0.24 0.01 15 8 0.00 0.01 0.00 -0.12 0.05 -0.02 -0.02 0.03 0.00 16 16 0.00 -0.01 -0.01 0.36 -0.10 0.10 0.02 -0.01 0.01 17 8 0.00 0.00 0.00 -0.73 0.21 -0.21 -0.04 0.01 -0.01 18 1 0.03 -0.02 -0.01 0.09 -0.01 0.03 0.09 0.00 0.02 19 1 -0.70 0.06 0.13 -0.25 0.07 0.05 0.52 -0.06 -0.11 28 29 30 A A A Frequencies -- 1132.7490 1151.4487 1153.8508 Red. masses -- 4.9507 1.2026 1.3764 Frc consts -- 3.7427 0.9394 1.0797 IR Inten -- 22.5326 0.2006 10.6186 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.23 0.03 0.02 0.01 -0.02 0.00 -0.04 0.01 2 6 0.08 0.13 -0.03 0.02 -0.04 -0.03 0.02 0.05 0.02 3 6 -0.07 0.08 -0.01 0.02 -0.02 0.01 0.01 0.05 0.00 4 6 0.08 -0.06 0.01 -0.01 0.02 0.00 0.03 -0.01 -0.01 5 1 -0.01 0.00 -0.02 -0.12 -0.02 -0.04 -0.50 -0.16 -0.05 6 1 0.56 -0.09 0.06 0.58 0.01 0.07 -0.31 -0.03 -0.04 7 6 0.02 0.00 0.01 -0.03 0.00 0.00 -0.03 -0.09 0.00 8 6 0.02 -0.12 0.01 -0.04 0.06 -0.01 -0.04 -0.01 -0.01 9 1 0.18 -0.07 0.13 -0.06 0.02 -0.03 0.05 -0.03 0.08 10 6 -0.04 -0.02 0.00 0.04 0.03 0.00 0.05 0.06 0.00 11 6 -0.10 0.04 -0.02 0.05 -0.03 0.01 0.07 -0.03 0.01 12 1 0.36 -0.06 0.05 -0.36 0.01 -0.06 -0.24 -0.03 -0.02 13 1 -0.08 0.03 -0.01 0.01 0.07 0.00 -0.33 0.55 -0.09 14 1 -0.01 0.25 -0.02 -0.12 -0.43 0.01 0.00 -0.17 0.01 15 8 -0.26 0.15 0.00 -0.01 0.01 0.03 -0.01 0.01 -0.02 16 16 -0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.08 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.27 -0.12 0.01 -0.53 0.03 -0.01 0.25 -0.05 0.00 19 1 0.04 -0.10 0.02 -0.04 0.03 0.00 -0.08 -0.06 0.03 31 32 33 A A A Frequencies -- 1164.0745 1195.4569 1236.2165 Red. masses -- 1.4091 1.1673 1.1915 Frc consts -- 1.1250 0.9829 1.0729 IR Inten -- 20.5632 58.2317 35.3537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 -0.03 0.01 0.01 0.00 -0.02 0.01 0.00 2 6 -0.04 0.04 -0.03 -0.02 -0.01 0.00 -0.03 0.02 -0.01 3 6 0.00 0.04 0.00 0.03 0.00 0.02 -0.04 -0.03 -0.01 4 6 0.02 -0.02 0.00 0.07 0.06 -0.05 -0.04 0.03 -0.01 5 1 -0.20 -0.08 -0.04 0.06 0.02 0.01 0.33 0.04 0.04 6 1 0.37 -0.02 0.06 0.02 0.00 0.01 0.07 -0.02 0.03 7 6 0.00 -0.06 0.01 0.00 0.01 0.00 0.05 0.00 0.01 8 6 0.04 -0.05 0.01 0.01 -0.02 0.00 0.04 0.02 0.01 9 1 0.06 -0.02 0.05 -0.43 -0.14 0.53 0.23 -0.04 0.32 10 6 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.03 0.04 -0.01 11 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 12 1 0.32 0.00 0.05 -0.21 -0.04 0.00 0.39 0.08 0.05 13 1 -0.22 0.27 -0.05 0.04 -0.08 0.02 -0.22 0.29 -0.05 14 1 0.23 0.55 0.00 0.04 0.11 0.00 -0.18 -0.44 0.00 15 8 0.07 -0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.00 16 16 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 17 8 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.42 -0.01 -0.03 0.02 -0.01 -0.01 0.05 -0.01 -0.02 19 1 -0.03 -0.03 0.01 -0.41 -0.50 0.10 0.21 -0.38 -0.05 34 35 36 A A A Frequencies -- 1241.7178 1245.4993 1276.5240 Red. masses -- 1.2101 1.1464 1.2445 Frc consts -- 1.0993 1.0478 1.1948 IR Inten -- 37.7474 7.2874 5.6054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.03 -0.09 -0.01 -0.05 -0.03 0.00 2 6 0.06 0.02 0.01 0.03 0.00 0.01 -0.04 0.04 -0.01 3 6 -0.05 0.04 -0.02 -0.01 0.01 -0.01 0.01 0.07 0.00 4 6 -0.03 0.01 -0.01 -0.02 0.01 -0.01 -0.03 -0.02 0.00 5 1 -0.27 -0.05 -0.04 -0.11 -0.02 -0.01 0.56 0.05 0.08 6 1 -0.15 -0.22 0.15 0.01 0.51 -0.41 0.30 -0.01 0.04 7 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.05 0.00 8 6 -0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 9 1 0.43 -0.02 0.29 0.14 -0.01 0.13 0.27 0.01 0.03 10 6 0.04 0.00 0.01 0.01 0.00 0.00 0.03 -0.03 0.01 11 6 0.01 0.04 0.00 0.01 0.02 0.00 0.03 -0.02 0.00 12 1 -0.11 -0.01 -0.02 0.01 0.01 0.00 -0.54 -0.08 -0.07 13 1 0.30 -0.34 0.06 0.10 -0.12 0.02 -0.04 0.06 -0.01 14 1 0.03 0.07 0.00 0.01 0.02 0.00 0.11 0.20 0.00 15 8 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.02 0.00 16 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.22 -0.18 -0.05 0.52 0.42 0.33 0.00 0.02 19 1 0.29 -0.34 -0.07 0.10 -0.15 -0.02 0.12 -0.03 -0.03 37 38 39 A A A Frequencies -- 1283.2173 1306.9204 1350.5442 Red. masses -- 2.8986 1.2638 4.1220 Frc consts -- 2.8122 1.2718 4.4297 IR Inten -- 78.6928 7.8078 1.3764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.07 -0.02 -0.10 -0.02 -0.01 -0.12 -0.06 -0.01 2 6 0.11 0.19 0.00 0.03 -0.01 0.01 0.20 0.04 0.03 3 6 -0.11 0.10 -0.02 -0.03 -0.02 0.00 0.24 -0.04 0.04 4 6 0.17 -0.07 0.03 0.04 0.00 0.00 -0.18 0.07 -0.03 5 1 0.33 0.04 0.05 -0.27 -0.06 -0.04 -0.46 0.07 -0.07 6 1 -0.21 -0.05 -0.03 0.54 -0.05 0.12 0.15 -0.08 0.06 7 6 0.11 0.00 0.02 0.02 -0.01 0.00 0.07 0.16 0.00 8 6 0.00 -0.09 0.00 -0.06 0.00 -0.01 0.15 -0.08 0.03 9 1 -0.21 -0.03 -0.15 -0.12 -0.01 -0.02 0.13 0.06 0.02 10 6 -0.05 0.03 -0.01 0.01 0.03 0.00 -0.12 -0.13 -0.01 11 6 -0.06 0.00 -0.01 0.02 0.04 0.00 -0.16 0.06 -0.03 12 1 -0.23 -0.11 -0.02 0.28 0.05 0.04 -0.41 -0.16 -0.05 13 1 0.11 -0.18 0.03 0.17 -0.18 0.04 -0.35 0.18 -0.06 14 1 -0.25 -0.49 0.00 -0.05 -0.14 0.00 -0.21 -0.08 -0.03 15 8 0.06 -0.04 0.01 -0.01 0.04 0.01 0.00 0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.33 -0.06 -0.03 0.63 -0.04 -0.01 0.17 -0.08 -0.04 19 1 -0.19 0.20 0.08 -0.07 0.02 0.02 0.04 -0.03 -0.05 40 41 42 A A A Frequencies -- 1481.9481 1534.0100 1642.0631 Red. masses -- 4.7783 4.9632 10.2787 Frc consts -- 6.1829 6.8812 16.3293 IR Inten -- 19.4862 39.4615 7.5484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.01 -0.03 -0.05 0.00 0.00 0.04 0.00 2 6 0.26 -0.02 0.04 0.14 0.22 0.01 0.11 -0.45 0.05 3 6 -0.23 -0.13 -0.03 0.26 -0.15 0.05 0.02 0.47 -0.03 4 6 0.08 0.00 0.01 -0.09 0.05 -0.02 0.01 -0.04 0.00 5 1 0.12 0.17 0.01 0.47 0.11 0.06 -0.10 0.07 -0.02 6 1 0.04 -0.03 0.04 -0.10 -0.06 0.02 0.14 0.04 -0.02 7 6 -0.07 0.17 -0.02 -0.21 0.01 -0.03 0.04 0.19 -0.01 8 6 -0.03 0.18 -0.02 -0.19 -0.10 -0.02 0.03 -0.18 0.01 9 1 -0.13 -0.01 0.00 -0.10 0.02 -0.03 0.21 0.02 0.04 10 6 0.22 -0.08 0.04 -0.03 0.23 -0.02 -0.16 0.35 -0.05 11 6 -0.16 -0.20 -0.01 0.07 -0.19 0.02 -0.09 -0.41 0.01 12 1 -0.01 0.15 -0.01 0.48 0.01 0.07 -0.05 -0.09 0.00 13 1 -0.22 0.44 -0.06 0.22 -0.15 0.04 0.09 -0.04 0.02 14 1 0.15 0.54 -0.01 0.16 0.13 0.02 0.06 0.08 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.02 -0.03 -0.11 -0.07 -0.05 0.17 0.06 0.06 19 1 0.00 -0.04 0.01 -0.07 0.02 0.01 0.05 0.02 -0.02 43 44 45 A A A Frequencies -- 1646.7377 2644.2971 2659.2082 Red. masses -- 10.8871 1.0839 1.0841 Frc consts -- 17.3944 4.4655 4.5169 IR Inten -- 12.8576 46.6852 124.8544 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 -0.08 0.00 0.00 0.00 2 6 -0.29 0.09 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.10 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.05 -0.07 5 1 -0.15 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.01 -0.03 -0.08 0.41 0.51 0.00 0.01 0.01 7 6 0.48 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.50 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.58 0.11 10 6 0.32 -0.13 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.27 -0.16 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.15 0.06 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.01 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.00 0.02 -0.01 -0.47 0.58 0.00 -0.02 0.02 19 1 -0.03 0.03 0.03 -0.01 0.00 -0.03 0.19 0.00 0.78 46 47 48 A A A Frequencies -- 2708.0652 2740.4154 2746.3996 Red. masses -- 1.0445 1.0508 1.0693 Frc consts -- 4.5130 4.6493 4.7522 IR Inten -- 56.8649 88.6747 30.0954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.05 0.03 0.00 -0.01 0.00 5 1 0.00 -0.05 0.00 0.00 -0.02 0.00 -0.09 0.59 -0.05 6 1 -0.10 0.43 0.61 0.00 -0.02 -0.02 0.00 0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 9 1 0.00 0.03 0.01 -0.06 0.75 0.19 -0.01 0.11 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 12 1 0.00 0.00 0.00 0.03 -0.21 0.02 -0.04 0.33 -0.03 13 1 0.01 0.01 0.00 0.04 0.03 0.00 -0.38 -0.30 -0.04 14 1 0.00 0.00 0.00 -0.05 0.02 -0.01 0.47 -0.19 0.08 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.38 -0.54 0.00 -0.01 0.02 0.00 0.01 -0.02 19 1 0.00 0.00 -0.01 -0.13 -0.03 -0.57 -0.02 0.00 -0.08 49 50 51 A A A Frequencies -- 2751.0494 2756.2977 2765.8800 Red. masses -- 1.0700 1.0716 1.0791 Frc consts -- 4.7711 4.7965 4.8638 IR Inten -- 47.9794 227.8120 144.6466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.09 0.63 -0.05 -0.04 0.31 -0.03 0.05 -0.34 0.03 6 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 7 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 8 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 0.01 -0.08 -0.02 -0.01 0.09 0.02 -0.01 0.08 0.02 10 6 -0.04 -0.03 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 12 1 0.05 -0.40 0.04 -0.09 0.68 -0.06 -0.06 0.45 -0.04 13 1 0.49 0.39 0.05 0.20 0.16 0.02 0.43 0.34 0.04 14 1 0.12 -0.05 0.02 -0.54 0.22 -0.09 0.55 -0.22 0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 19 1 0.01 0.00 0.06 -0.01 0.00 -0.05 -0.01 0.00 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 755.444362612.770283228.55615 X 0.99998 0.00051 0.00600 Y -0.00043 0.99991 -0.01351 Z -0.00601 0.01351 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11465 0.03315 0.02683 Rotational constants (GHZ): 2.38898 0.69074 0.55899 Zero-point vibrational energy 355208.7 (Joules/Mol) 84.89692 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.54 139.16 196.41 305.21 334.52 (Kelvin) 419.78 445.41 515.36 594.17 625.54 654.75 818.15 844.59 926.95 981.51 1106.61 1146.52 1188.37 1238.18 1248.25 1291.13 1351.82 1393.86 1417.20 1494.17 1541.65 1557.09 1629.77 1656.68 1660.13 1674.84 1719.99 1778.64 1786.55 1791.99 1836.63 1846.26 1880.36 1943.13 2132.19 2207.10 2362.56 2369.29 3804.55 3826.00 3896.30 3942.84 3951.45 3958.14 3965.69 3979.48 Zero-point correction= 0.135292 (Hartree/Particle) Thermal correction to Energy= 0.144887 Thermal correction to Enthalpy= 0.145831 Thermal correction to Gibbs Free Energy= 0.099723 Sum of electronic and zero-point Energies= 0.063067 Sum of electronic and thermal Energies= 0.072662 Sum of electronic and thermal Enthalpies= 0.073606 Sum of electronic and thermal Free Energies= 0.027498 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.918 36.772 97.042 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.234 Vibrational 89.140 30.810 25.543 Vibration 1 0.595 1.979 4.972 Vibration 2 0.603 1.952 3.519 Vibration 3 0.614 1.917 2.852 Vibration 4 0.643 1.822 2.025 Vibration 5 0.653 1.791 1.860 Vibration 6 0.687 1.689 1.464 Vibration 7 0.699 1.655 1.365 Vibration 8 0.733 1.558 1.130 Vibration 9 0.777 1.442 0.916 Vibration 10 0.795 1.394 0.843 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.944 1.059 0.473 Q Log10(Q) Ln(Q) Total Bot 0.135089D-45 -45.869379 -105.618149 Total V=0 0.229309D+17 16.360421 37.671263 Vib (Bot) 0.174624D-59 -59.757896 -137.597640 Vib (Bot) 1 0.447178D+01 0.650481 1.497787 Vib (Bot) 2 0.212310D+01 0.326971 0.752878 Vib (Bot) 3 0.149092D+01 0.173455 0.399394 Vib (Bot) 4 0.935472D+00 -0.028969 -0.066704 Vib (Bot) 5 0.846181D+00 -0.072537 -0.167022 Vib (Bot) 6 0.654813D+00 -0.183883 -0.423405 Vib (Bot) 7 0.610964D+00 -0.213985 -0.492718 Vib (Bot) 8 0.512329D+00 -0.290451 -0.668789 Vib (Bot) 9 0.427461D+00 -0.369103 -0.849892 Vib (Bot) 10 0.399261D+00 -0.398743 -0.918139 Vib (Bot) 11 0.375278D+00 -0.425647 -0.980088 Vib (Bot) 12 0.271017D+00 -0.567004 -1.305574 Vib (Bot) 13 0.257759D+00 -0.588786 -1.355730 Vib (V=0) 0.296418D+03 2.471905 5.691771 Vib (V=0) 1 0.499965D+01 0.698940 1.609368 Vib (V=0) 2 0.268118D+01 0.428327 0.986259 Vib (V=0) 3 0.207253D+01 0.316501 0.728770 Vib (V=0) 4 0.156071D+01 0.193323 0.445142 Vib (V=0) 5 0.148286D+01 0.171101 0.393976 Vib (V=0) 6 0.132388D+01 0.121849 0.280568 Vib (V=0) 7 0.128948D+01 0.110414 0.254238 Vib (V=0) 8 0.121588D+01 0.084890 0.195466 Vib (V=0) 9 0.115782D+01 0.063640 0.146536 Vib (V=0) 10 0.113985D+01 0.056848 0.130898 Vib (V=0) 11 0.112517D+01 0.051217 0.117931 Vib (V=0) 12 0.106873D+01 0.028867 0.066468 Vib (V=0) 13 0.106253D+01 0.026341 0.060653 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.903655D+06 5.956002 13.714202 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070318 -0.000052842 -0.000009325 2 6 -0.000032429 0.000047714 -0.000005836 3 6 0.000019637 -0.000048565 0.000032168 4 6 -0.000070263 -0.000047621 -0.000006387 5 1 -0.000003084 0.000009240 0.000002162 6 1 0.000032930 0.000013307 0.000005244 7 6 0.000021955 -0.000016994 -0.000014048 8 6 0.000015716 0.000034237 0.000022369 9 1 0.000013461 0.000016661 -0.000017558 10 6 0.000072214 -0.000044601 0.000022807 11 6 0.000000421 0.000080789 0.000016653 12 1 0.000001419 0.000001765 -0.000024827 13 1 -0.000017139 -0.000029688 -0.000021675 14 1 -0.000037746 0.000003654 -0.000006014 15 8 0.000011793 0.000047956 -0.000074087 16 16 0.000041096 -0.000007331 0.000070740 17 8 0.000000613 -0.000007738 0.000003236 18 1 -0.000009383 -0.000002736 0.000021096 19 1 0.000009106 0.000002794 -0.000016719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080789 RMS 0.000032762 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083150 RMS 0.000017048 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00060 0.00396 0.00752 0.01154 0.01232 Eigenvalues --- 0.01716 0.01761 0.02306 0.02672 0.02776 Eigenvalues --- 0.02993 0.03344 0.03802 0.04165 0.04475 Eigenvalues --- 0.05361 0.06596 0.07952 0.08958 0.09072 Eigenvalues --- 0.09396 0.10894 0.10929 0.11103 0.11251 Eigenvalues --- 0.13942 0.14941 0.15149 0.15733 0.16109 Eigenvalues --- 0.16509 0.18836 0.20634 0.24314 0.24992 Eigenvalues --- 0.25206 0.25312 0.26327 0.26464 0.27453 Eigenvalues --- 0.28035 0.28110 0.35415 0.38017 0.41026 Eigenvalues --- 0.48795 0.49662 0.52489 0.53052 0.53862 Eigenvalues --- 0.68766 Angle between quadratic step and forces= 80.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00187910 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84828 0.00003 0.00000 0.00003 0.00003 2.84831 R2 2.10618 0.00001 0.00000 0.00005 0.00005 2.10623 R3 2.68928 -0.00003 0.00000 -0.00013 -0.00013 2.68914 R4 2.09920 -0.00002 0.00000 -0.00005 -0.00005 2.09915 R5 2.65794 -0.00003 0.00000 -0.00009 -0.00009 2.65785 R6 2.65643 0.00002 0.00000 0.00006 0.00006 2.65649 R7 2.80768 0.00002 0.00000 0.00002 0.00002 2.80770 R8 2.65887 0.00004 0.00000 0.00007 0.00007 2.65894 R9 2.08598 0.00001 0.00000 0.00009 0.00009 2.08607 R10 3.44762 -0.00004 0.00000 -0.00015 -0.00015 3.44747 R11 2.10076 -0.00002 0.00000 -0.00015 -0.00015 2.10061 R12 2.05996 -0.00001 0.00000 -0.00004 -0.00004 2.05992 R13 2.63438 0.00001 0.00000 0.00004 0.00004 2.63442 R14 2.63389 0.00001 0.00000 0.00003 0.00003 2.63392 R15 2.05819 0.00000 0.00000 -0.00003 -0.00003 2.05817 R16 2.64600 -0.00008 0.00000 -0.00015 -0.00015 2.64585 R17 2.05844 -0.00003 0.00000 -0.00011 -0.00011 2.05833 R18 2.05740 -0.00004 0.00000 -0.00012 -0.00012 2.05728 R19 3.26543 -0.00006 0.00000 -0.00063 -0.00063 3.26480 R20 2.76252 0.00000 0.00000 0.00003 0.00003 2.76255 A1 1.93151 -0.00003 0.00000 -0.00059 -0.00059 1.93093 A2 2.03573 -0.00001 0.00000 0.00053 0.00053 2.03626 A3 1.93352 0.00001 0.00000 0.00026 0.00026 1.93378 A4 1.78410 0.00004 0.00000 0.00053 0.00053 1.78463 A5 1.89830 0.00000 0.00000 -0.00001 -0.00001 1.89829 A6 1.87166 -0.00001 0.00000 -0.00074 -0.00074 1.87093 A7 2.15848 0.00001 0.00000 0.00002 0.00002 2.15850 A8 2.04118 0.00000 0.00000 0.00000 0.00000 2.04118 A9 2.08352 -0.00001 0.00000 -0.00002 -0.00002 2.08350 A10 2.11361 -0.00001 0.00000 -0.00024 -0.00024 2.11337 A11 2.08624 -0.00001 0.00000 0.00004 0.00004 2.08628 A12 2.08332 0.00002 0.00000 0.00021 0.00021 2.08352 A13 1.98072 -0.00001 0.00000 -0.00027 -0.00027 1.98045 A14 1.87125 0.00000 0.00000 -0.00019 -0.00019 1.87106 A15 1.93113 0.00000 0.00000 0.00020 0.00020 1.93132 A16 1.92475 0.00001 0.00000 -0.00012 -0.00012 1.92463 A17 1.83041 0.00001 0.00000 0.00014 0.00014 1.83055 A18 1.92629 0.00000 0.00000 0.00026 0.00026 1.92655 A19 2.09003 0.00000 0.00000 0.00003 0.00003 2.09006 A20 2.10724 0.00000 0.00000 -0.00003 -0.00003 2.10722 A21 2.08591 0.00000 0.00000 -0.00001 -0.00001 2.08591 A22 2.10427 0.00000 0.00000 -0.00005 -0.00005 2.10422 A23 2.08849 0.00000 0.00000 0.00004 0.00004 2.08853 A24 2.09040 0.00000 0.00000 0.00001 0.00001 2.09041 A25 2.09349 0.00001 0.00000 0.00002 0.00002 2.09351 A26 2.09530 0.00000 0.00000 -0.00001 -0.00001 2.09528 A27 2.09440 -0.00001 0.00000 0.00000 0.00000 2.09440 A28 2.09160 0.00001 0.00000 0.00004 0.00004 2.09163 A29 2.09623 0.00000 0.00000 -0.00004 -0.00004 2.09620 A30 2.09536 -0.00001 0.00000 0.00000 0.00000 2.09535 A31 1.99148 0.00001 0.00000 0.00154 0.00154 1.99302 A32 1.64870 0.00002 0.00000 0.00084 0.00084 1.64954 A33 1.88216 0.00000 0.00000 -0.00003 -0.00003 1.88212 A34 1.82134 0.00000 0.00000 -0.00043 -0.00043 1.82092 D1 -1.98264 -0.00001 0.00000 0.00512 0.00512 -1.97752 D2 1.15739 -0.00001 0.00000 0.00443 0.00443 1.16182 D3 0.04636 0.00001 0.00000 0.00573 0.00573 0.05208 D4 -3.09680 0.00001 0.00000 0.00503 0.00503 -3.09176 D5 2.19352 0.00000 0.00000 0.00535 0.00535 2.19887 D6 -0.94964 0.00000 0.00000 0.00466 0.00466 -0.94498 D7 0.64019 -0.00001 0.00000 -0.00645 -0.00645 0.63374 D8 2.74927 -0.00002 0.00000 -0.00651 -0.00651 2.74276 D9 -1.53866 -0.00001 0.00000 -0.00657 -0.00657 -1.54523 D10 0.00831 0.00000 0.00000 -0.00157 -0.00157 0.00674 D11 -3.13937 0.00001 0.00000 -0.00069 -0.00069 -3.14006 D12 -3.13169 -0.00001 0.00000 -0.00086 -0.00086 -3.13255 D13 0.00382 0.00000 0.00000 0.00002 0.00002 0.00384 D14 -0.00202 0.00000 0.00000 0.00078 0.00078 -0.00124 D15 -3.14052 0.00000 0.00000 0.00076 0.00076 -3.13976 D16 3.13809 0.00000 0.00000 0.00011 0.00011 3.13820 D17 -0.00042 0.00000 0.00000 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:08:20 2018.